ethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate

C32H27N5O4 — CID 171714521

IUPACethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccccc1NC(=O)/C=C/c1ccc(NC(=O)c2ccc3c(c2)ncn3-c2ccccc2)cc1
InChIInChI=1S/C32H27N5O4/c1-2-41-32(40)36-27-11-7-6-10-26(27)35-30(38)19-14-22-12-16-24(17-13-22)34-31(39)23-15-18-29-28(20-23)33-21-37(29)25-8-4-3-5-9-25/h3-21H,2H2,1H3,(H,34,39)(H,35,38)(H,36,40)/b19-14+
InChIKeyUMTXNYWOAWTNID-XMHGGMMESA-N
MW545.60 g/mol
LogP6.50
Rot. Bonds8

About ethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate

ethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate (PubChem CID 171714521) has the molecular formula C32H27N5O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is ethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate
PubChem CID171714521
Molecular FormulaC32H27N5O4
Molecular Weight545.60 g/mol
Exact Mass545.21
IUPAC Nameethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccccc1NC(=O)/C=C/c1ccc(NC(=O)c2ccc3c(c2)ncn3-c2ccccc2)cc1
InChIInChI=1S/C32H27N5O4/c1-2-41-32(40)36-27-11-7-6-10-26(27)35-30(38)19-14-22-12-16-24(17-13-22)34-31(39)23-15-18-29-28(20-23)33-21-37(29)25-8-4-3-5-9-25/h3-21H,2H2,1H3,(H,34,39)(H,35,38)(H,36,40)/b19-14+
InChIKeyUMTXNYWOAWTNID-XMHGGMMESA-N
XLogP6.50
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-1-phenylbenzimidazole-5-carboxamide
CID 121080165
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
[4-(5-ethoxybenzimidazol-1-yl)phenyl]carbamic acid
CID 137375457
1-(3-methylphenyl)-N-propylbenzimidazole-5-carboxamide
CID 3279711
N-(4-ethoxyphenyl)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17227107
methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate
CID 55759537
5-(aminomethyl)-N-(1-phenylbenzimidazol-5-yl)pyridine-3-carboxamide
CID 167894502
ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 27902755
ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
CID 27902085
1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide
CID 3614186
[4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931095
1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide
CID 154851573

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate (CID 171714521) is ethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate is CCOC(=O)Nc1ccccc1NC(=O)/C=C/c1ccc(NC(=O)c2ccc3c(c2)ncn3-c2ccccc2)cc1.
What is the InChIKey of ethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate?
The InChIKey is UMTXNYWOAWTNID-XMHGGMMESA-N. The full InChI is InChI=1S/C32H27N5O4/c1-2-41-32(40)36-27-11-7-6-10-26(27)35-30(38)19-14-22-12-16-24(17-13-22)34-31(39)23-15-18-29-28(20-23)33-21-37(29)25-8-4-3-5-9-25/h3-21H,2H2,1H3,(H,34,39)(H,35,38)(H,36,40)/b19-14+.
What are the key properties of ethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate?
ethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate has a molecular weight of 545.60 g/mol, XLogP of 6.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate is sourced from PubChem (CID 171714521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).