1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene

C30H40F2N2O4 — CID 142245359

IUPAC1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene
SMILESC#CCCOCCC(O)CNC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C23H34N2O4.C7H6F2/c1-5-8-12-29-13-9-21(26)17-24-22(27)19-14-18(4)15-20(16-19)23(28)25(10-6-2)11-7-3;1-5-2-6(8)4-7(9)3-5/h1,14-16,21,26H,6-13,17H2,2-4H3,(H,24,27);2-4H,1H3
InChIKeyGBHBVDNFUXCAIV-UHFFFAOYSA-N
MW530.66 g/mol
LogP5.05
Rot. Bonds13

About 1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene

1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene (PubChem CID 142245359) has the molecular formula C30H40F2N2O4 and a molecular weight of 530.66 g/mol. Its IUPAC name is 1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene.

Molecular Properties

Compound Name1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene
PubChem CID142245359
Molecular FormulaC30H40F2N2O4
Molecular Weight530.66 g/mol
Exact Mass530.30
IUPAC Name1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene
SMILESC#CCCOCCC(O)CNC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C23H34N2O4.C7H6F2/c1-5-8-12-29-13-9-21(26)17-24-22(27)19-14-18(4)15-20(16-19)23(28)25(10-6-2)11-7-3;1-5-2-6(8)4-7(9)3-5/h1,14-16,21,26H,6-13,17H2,2-4H3,(H,24,27);2-4H,1H3
InChIKeyGBHBVDNFUXCAIV-UHFFFAOYSA-N
XLogP5.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene 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

1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245343
1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245386
3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene
CID 142245393
1-N-[2-hydroxy-4-[(3-methoxyphenyl)methoxy]butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245411
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-(hex-5-ynylamino)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 87823636
1,3-difluoro-5-methylbenzene;1-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245381
1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209613
5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide
CID 87826837
1-N-(4-benzamido-2,3-dihydroxy-6-methoxyhexyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142205597
1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142205285
1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59067284
1-N-[4-(cyclopropylmethoxy)-3-hydroxy-2-methylbutyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245448

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene?
The IUPAC name of 1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene (CID 142245359) is 1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene.
What is the SMILES notation for 1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene?
The canonical SMILES for 1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene is C#CCCOCCC(O)CNC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1.Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene?
The InChIKey is GBHBVDNFUXCAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4.C7H6F2/c1-5-8-12-29-13-9-21(26)17-24-22(27)19-14-18(4)15-20(16-19)23(28)25(10-6-2)11-7-3;1-5-2-6(8)4-7(9)3-5/h1,14-16,21,26H,6-13,17H2,2-4H3,(H,24,27);2-4H,1H3.
What are the key properties of 1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene?
1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene has a molecular weight of 530.66 g/mol, XLogP of 5.05, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene is sourced from PubChem (CID 142245359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).