ethyl 4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate

C29H24N4O3 — CID 44525442

IUPACethyl 4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)cc1
InChIInChI=1S/C29H24N4O3/c1-2-36-28(34)19-13-15-23(16-14-19)30-29(35)31-24-10-6-8-21(18-24)20-7-5-9-22(17-20)27-32-25-11-3-4-12-26(25)33-27/h3-18H,2H2,1H3,(H,32,33)(H2,30,31,35)
InChIKeyRRRYOPVRTCNUDR-UHFFFAOYSA-N
MW476.54 g/mol
LogP6.72
Rot. Bonds6

About ethyl 4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate

ethyl 4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate (PubChem CID 44525442) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is ethyl 4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate
PubChem CID44525442
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Nameethyl 4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)cc1
InChIInChI=1S/C29H24N4O3/c1-2-36-28(34)19-13-15-23(16-14-19)30-29(35)31-24-10-6-8-21(18-24)20-7-5-9-22(17-20)27-32-25-11-3-4-12-26(25)33-27/h3-18H,2H2,1H3,(H,32,33)(H2,30,31,35)
InChIKeyRRRYOPVRTCNUDR-UHFFFAOYSA-N
XLogP6.72
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Brd4770
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ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
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3-(1H-Benzimidazol-2-yl)benzoic acid
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2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
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4-Amino-benzoic acid 3-(1H-naphtho[2,3-d]imidazol-2-yl)-propyl ester
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methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
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US11028054, Example 25
CID 146525397
2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
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ethyl 2-(3H-benzimidazole-5-carbonylamino)benzoate
CID 2536088

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate (CID 44525442) is ethyl 4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)cc1.
What is the InChIKey of ethyl 4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate?
The InChIKey is RRRYOPVRTCNUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3/c1-2-36-28(34)19-13-15-23(16-14-19)30-29(35)31-24-10-6-8-21(18-24)20-7-5-9-22(17-20)27-32-25-11-3-4-12-26(25)33-27/h3-18H,2H2,1H3,(H,32,33)(H2,30,31,35).
What are the key properties of ethyl 4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate?
ethyl 4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate has a molecular weight of 476.54 g/mol, XLogP of 6.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 44525442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).