N,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline

C50H63N5O20 — CID 158309178

IUPACN,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline
SMILESCOCOc1ccc(N)cc1OCOC.COCOc1ccc(NC(=O)CCC(=O)Nc2ccc(OCOC)c(OCOC)c2)cc1OCOC.O=C(CCC(=O)Nc1ccc(O)c(O)c1)Nc1ccc(O)c(O)c1
InChIInChI=1S/C24H32N2O10.C16H16N2O6.C10H15NO4/c1-29-13-33-19-7-5-17(11-21(19)35-15-31-3)25-23(27)9-10-24(28)26-18-6-8-20(34-14-30-2)22(12-18)36-16-32-4;19-11-3-1-9(7-13(11)21)17-15(23)5-6-16(24)18-10-2-4-12(20)14(22)8-10;1-12-6-14-9-4-3-8(11)5-10(9)15-7-13-2/h5-8,11-12H,9-10,13-16H2,1-4H3,(H,25,27)(H,26,28);1-4,7-8,19-22H,5-6H2,(H,17,23)(H,18,24);3-5H,6-7,11H2,1-2H3
InChIKeyGNLSAMRLABAJMR-UHFFFAOYSA-N
MW1054.07 g/mol
LogP6.08
Rot. Bonds28

About N,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline

N,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline (PubChem CID 158309178) has the molecular formula C50H63N5O20 and a molecular weight of 1054.07 g/mol. Its IUPAC name is N,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline.

Molecular Properties

Compound NameN,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline
PubChem CID158309178
Molecular FormulaC50H63N5O20
Molecular Weight1054.07 g/mol
Exact Mass1053.41
IUPAC NameN,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline
SMILESCOCOc1ccc(N)cc1OCOC.COCOc1ccc(NC(=O)CCC(=O)Nc2ccc(OCOC)c(OCOC)c2)cc1OCOC.O=C(CCC(=O)Nc1ccc(O)c(O)c1)Nc1ccc(O)c(O)c1
InChIInChI=1S/C24H32N2O10.C16H16N2O6.C10H15NO4/c1-29-13-33-19-7-5-17(11-21(19)35-15-31-3)25-23(27)9-10-24(28)26-18-6-8-20(34-14-30-2)22(12-18)36-16-32-4;19-11-3-1-9(7-13(11)21)17-15(23)5-6-16(24)18-10-2-4-12(20)14(22)8-10;1-12-6-14-9-4-3-8(11)5-10(9)15-7-13-2/h5-8,11-12H,9-10,13-16H2,1-4H3,(H,25,27)(H,26,28);1-4,7-8,19-22H,5-6H2,(H,17,23)(H,18,24);3-5H,6-7,11H2,1-2H3
InChIKeyGNLSAMRLABAJMR-UHFFFAOYSA-N
XLogP6.08
TPSA334.10 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001054.07
LogP ≤ 56.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze N,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,4-dihydroxyanilino)-N-(3,4-dihydroxyphenyl)pent-4-enamide
CID 89193911
N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide
CID 142837694
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
N-cyclooctyl-N'-(4-hydroxy-3-methoxyphenyl)butanediamide
CID 131919860
N'-(3-aminophenyl)-N-(3,4-dimethoxyphenyl)heptanediamide
CID 71483836
3-(4-aminophenoxy)-N-(3-hydroxy-4-methylphenyl)propanamide
CID 107699338
5-(3,4-diethoxyanilino)-5-oxopentanoic acid
CID 43396454
4-amino-N-(3,4-dipropoxyphenyl)pentanamide
CID 120558926
N-(3,4-dimethoxyphenyl)-3-hydroxypropanamide
CID 94259640
3-(methoxymethoxy)-4-methylaniline
CID 65365143
N-(3,4-diethoxyphenyl)-2-sulfanylacetamide
CID 60650095
2-amino-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 43708125

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline?
The IUPAC name of N,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline (CID 158309178) is N,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline.
What is the SMILES notation for N,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline?
The canonical SMILES for N,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline is COCOc1ccc(N)cc1OCOC.COCOc1ccc(NC(=O)CCC(=O)Nc2ccc(OCOC)c(OCOC)c2)cc1OCOC.O=C(CCC(=O)Nc1ccc(O)c(O)c1)Nc1ccc(O)c(O)c1.
What is the InChIKey of N,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline?
The InChIKey is GNLSAMRLABAJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O10.C16H16N2O6.C10H15NO4/c1-29-13-33-19-7-5-17(11-21(19)35-15-31-3)25-23(27)9-10-24(28)26-18-6-8-20(34-14-30-2)22(12-18)36-16-32-4;19-11-3-1-9(7-13(11)21)17-15(23)5-6-16(24)18-10-2-4-12(20)14(22)8-10;1-12-6-14-9-4-3-8(11)5-10(9)15-7-13-2/h5-8,11-12H,9-10,13-16H2,1-4H3,(H,25,27)(H,26,28);1-4,7-8,19-22H,5-6H2,(H,17,23)(H,18,24);3-5H,6-7,11H2,1-2H3.
What are the key properties of N,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline?
N,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline has a molecular weight of 1054.07 g/mol, XLogP of 6.08, 28 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3,4-bis(methoxymethoxy)phenyl]butanediamide;N,N'-bis(3,4-dihydroxyphenyl)butanediamide;3,4-bis(methoxymethoxy)aniline is sourced from PubChem (CID 158309178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).