4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid

C27H24N2O6 — CID 59205934

IUPAC4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid
SMILESCN(C)C(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(=O)O)cc1
InChIInChI=1S/C27H24N2O6/c1-29(2)24(30)17-5-3-16(4-6-17)21-14-19(8-9-20(21)25(31)32)28-26(33)27(11-12-27)18-7-10-22-23(13-18)35-15-34-22/h3-10,13-14H,11-12,15H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyDWOUBZSWVLPBGF-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.15
Rot. Bonds6

About 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid

4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid (PubChem CID 59205934) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid
PubChem CID59205934
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid
SMILESCN(C)C(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(=O)O)cc1
InChIInChI=1S/C27H24N2O6/c1-29(2)24(30)17-5-3-16(4-6-17)21-14-19(8-9-20(21)25(31)32)28-26(33)27(11-12-27)18-7-10-22-23(13-18)35-15-34-22/h3-10,13-14H,11-12,15H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyDWOUBZSWVLPBGF-UHFFFAOYSA-N
XLogP4.15
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide
CID 59207017
methyl 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoate
CID 59206350
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide
CID 59206168
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propanoylphenyl]-N,N-dimethylbenzamide;molecular hydrogen
CID 158326032
4-[2-(2-amino-2-oxoethyl)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide
CID 59206016
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;molecular hydrogen
CID 159486588
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(trifluoromethoxy)phenyl]-N,N-dimethylbenzamide
CID 59206348
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide
CID 59206570
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(cyanomethyl)phenyl]-N,N-dimethylbenzamide;molecular hydrogen
CID 159128226
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-ethylbenzamide
CID 59206879

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid (CID 59205934) is 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid is CN(C)C(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(=O)O)cc1.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid?
The InChIKey is DWOUBZSWVLPBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-29(2)24(30)17-5-3-16(4-6-17)21-14-19(8-9-20(21)25(31)32)28-26(33)27(11-12-27)18-7-10-22-23(13-18)35-15-34-22/h3-10,13-14H,11-12,15H2,1-2H3,(H,28,33)(H,31,32).
What are the key properties of 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid?
4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid has a molecular weight of 472.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid is sourced from PubChem (CID 59205934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).