acetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine

C90H106F8N14O14 — CID 158113057

IUPACacetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCC=O.CN(C)CCCOc1ccc(CC(=O)c2cc(F)c(C(=O)Nc3ccc(OCCCN(C)C)cc3N)cc2F)c(N)c1.CN(C)CCCOc1ccc(N)c(N)c1.CN(C)CCCOc1ccc2nc(-c3cc(F)c(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)cc3F)[nH]c2c1.Cc1cc(F)c(C(=O)O)cc1F.O=C(O)c1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C31H39F2N5O4.C30H34F2N6O2.C11H19N3O.C8H4F2O4.C8H6F2O2.C2H4O/c1-37(2)11-5-13-41-21-8-7-20(27(34)16-21)15-30(39)23-18-26(33)24(19-25(23)32)31(40)36-29-10-9-22(17-28(29)35)42-14-6-12-38(3)4;1-37(2)11-5-13-39-19-7-9-25-27(15-19)35-29(33-25)21-17-24(32)22(18-23(21)31)30-34-26-10-8-20(16-28(26)36-30)40-14-6-12-38(3)4;1-14(2)6-3-7-15-9-4-5-10(12)11(13)8-9;9-5-1-3(7(11)12)6(10)2-4(5)8(13)14;1-4-2-7(10)5(8(11)12)3-6(4)9;1-2-3/h7-10,16-19H,5-6,11-15,34-35H2,1-4H3,(H,36,40);7-10,15-18H,5-6,11-14H2,1-4H3,(H,33,35)(H,34,36);4-5,8H,3,6-7,12-13H2,1-2H3;1-2H,(H,11,12)(H,13,14);2-3H,1H3,(H,11,12);2H,1H3
InChIKeyFQRBZTNECZHYNJ-UHFFFAOYSA-N
MW1759.91 g/mol
LogP14.90
Rot. Bonds35

About acetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine

acetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 158113057) has the molecular formula C90H106F8N14O14 and a molecular weight of 1759.91 g/mol. Its IUPAC name is acetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Nameacetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
PubChem CID158113057
Molecular FormulaC90H106F8N14O14
Molecular Weight1759.91 g/mol
Exact Mass1758.79
IUPAC Nameacetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCC=O.CN(C)CCCOc1ccc(CC(=O)c2cc(F)c(C(=O)Nc3ccc(OCCCN(C)C)cc3N)cc2F)c(N)c1.CN(C)CCCOc1ccc(N)c(N)c1.CN(C)CCCOc1ccc2nc(-c3cc(F)c(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)cc3F)[nH]c2c1.Cc1cc(F)c(C(=O)O)cc1F.O=C(O)c1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C31H39F2N5O4.C30H34F2N6O2.C11H19N3O.C8H4F2O4.C8H6F2O2.C2H4O/c1-37(2)11-5-13-41-21-8-7-20(27(34)16-21)15-30(39)23-18-26(33)24(19-25(23)32)31(40)36-29-10-9-22(17-28(29)35)42-14-6-12-38(3)4;1-37(2)11-5-13-39-19-7-9-25-27(15-19)35-29(33-25)21-17-24(32)22(18-23(21)31)30-34-26-10-8-20(16-28(26)36-30)40-14-6-12-38(3)4;1-14(2)6-3-7-15-9-4-5-10(12)11(13)8-9;9-5-1-3(7(11)12)6(10)2-4(5)8(13)14;1-4-2-7(10)5(8(11)12)3-6(4)9;1-2-3/h7-10,16-19H,5-6,11-15,34-35H2,1-4H3,(H,36,40);7-10,15-18H,5-6,11-14H2,1-4H3,(H,33,35)(H,34,36);4-5,8H,3,6-7,12-13H2,1-2H3;1-2H,(H,11,12)(H,13,14);2-3H,1H3,(H,11,12);2H,1H3
InChIKeyFQRBZTNECZHYNJ-UHFFFAOYSA-N
XLogP14.90
TPSA398.93 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds35
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001759.91
LogP ≤ 514.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze acetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of acetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine (CID 158113057) is acetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for acetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for acetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine is CC=O.CN(C)CCCOc1ccc(CC(=O)c2cc(F)c(C(=O)Nc3ccc(OCCCN(C)C)cc3N)cc2F)c(N)c1.CN(C)CCCOc1ccc(N)c(N)c1.CN(C)CCCOc1ccc2nc(-c3cc(F)c(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)cc3F)[nH]c2c1.Cc1cc(F)c(C(=O)O)cc1F.O=C(O)c1cc(F)c(C(=O)O)cc1F.
What is the InChIKey of acetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The InChIKey is FQRBZTNECZHYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N5O4.C30H34F2N6O2.C11H19N3O.C8H4F2O4.C8H6F2O2.C2H4O/c1-37(2)11-5-13-41-21-8-7-20(27(34)16-21)15-30(39)23-18-26(33)24(19-25(23)32)31(40)36-29-10-9-22(17-28(29)35)42-14-6-12-38(3)4;1-37(2)11-5-13-39-19-7-9-25-27(15-19)35-29(33-25)21-17-24(32)22(18-23(21)31)30-34-26-10-8-20(16-28(26)36-30)40-14-6-12-38(3)4;1-14(2)6-3-7-15-9-4-5-10(12)11(13)8-9;9-5-1-3(7(11)12)6(10)2-4(5)8(13)14;1-4-2-7(10)5(8(11)12)3-6(4)9;1-2-3/h7-10,16-19H,5-6,11-15,34-35H2,1-4H3,(H,36,40);7-10,15-18H,5-6,11-14H2,1-4H3,(H,33,35)(H,34,36);4-5,8H,3,6-7,12-13H2,1-2H3;1-2H,(H,11,12)(H,13,14);2-3H,1H3,(H,11,12);2H,1H3.
What are the key properties of acetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
acetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 1759.91 g/mol, XLogP of 14.90, 35 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-4-[3-(dimethylamino)propoxy]phenyl]acetyl]-2,5-difluorobenzamide;2,5-difluoro-4-methylbenzoic acid;2,5-difluoroterephthalic acid;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2,5-difluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 158113057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).