2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid

C28H28N4O3 — CID 67572585

IUPAC2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC/C=C/c1nc2ccc(NC(=O)N(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H28N4O3/c1-4-5-10-26-30-24-16-15-21(29-28(35)31(2)3)17-25(24)32(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)27(33)34/h5-17H,4,18H2,1-3H3,(H,29,35)(H,33,34)/b10-5+
InChIKeyQSMARVHZUDFLFX-BJMVGYQFSA-N
MW468.56 g/mol
LogP5.97
Rot. Bonds7

About 2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 67572585) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID67572585
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC/C=C/c1nc2ccc(NC(=O)N(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H28N4O3/c1-4-5-10-26-30-24-16-15-21(29-28(35)31(2)3)17-25(24)32(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)27(33)34/h5-17H,4,18H2,1-3H3,(H,29,35)(H,33,34)/b10-5+
InChIKeyQSMARVHZUDFLFX-BJMVGYQFSA-N
XLogP5.97
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67572587
2-[4-[[4-amino-2-but-1-enyl-6-(dimethylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67733325
2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 21479085
[2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate
CID 67755867
tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572512
(2S,3R)-3-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54417684
2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 21479243
2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104378
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67572242
2-[4-[[2-butyl-6-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104358
2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15069336
2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 54390994

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 67572585) is 2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CC/C=C/c1nc2ccc(NC(=O)N(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is QSMARVHZUDFLFX-BJMVGYQFSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-4-5-10-26-30-24-16-15-21(29-28(35)31(2)3)17-25(24)32(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)27(33)34/h5-17H,4,18H2,1-3H3,(H,29,35)(H,33,34)/b10-5+.
What are the key properties of 2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 468.56 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 67572585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).