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

C₃₂H₂₇N₅O₄ — CID 171714521

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 Name: Ethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate
• PubChem CID: 171714521
• Molecular Formula: C₃₂H₂₇N₅O₄
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.21
• IUPAC Name: ethyl N-[2-[[(E)-3-[4-[(1-phenylbenzimidazole-5-carbonyl)amino]phenyl]prop-2-enoyl]amino]phenyl]carbamate
• SMILES: CCOC(=O)Nc1ccccc1NC(=O)/C=C/c1ccc(NC(=O)c2ccc3c(c2)ncn3-c2ccccc2)cc1
• InChI: 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+
• InChIKey: UMTXNYWOAWTNID-XMHGGMMESA-N
• XLogP: 6.50
• TPSA: 114.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 171714521 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.