4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

C31H31Cl2N5O4 — CID 10675204

IUPAC4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCCn1c(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc21
InChIInChI=1S/C31H31Cl2N5O4/c1-5-38-19(2)36-30-25(38)7-6-8-26(30)42-18-22-23(32)14-15-24(29(22)33)37(4)28(40)17-35-27(39)16-11-20-9-12-21(13-10-20)31(41)34-3/h6-16H,5,17-18H2,1-4H3,(H,34,41)(H,35,39)/b16-11+
InChIKeyBYKZZMXPZYHALP-LFIBNONCSA-N
MW608.53 g/mol
LogP5.40
Rot. Bonds10

About 4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 10675204) has the molecular formula C31H31Cl2N5O4 and a molecular weight of 608.53 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID10675204
Molecular FormulaC31H31Cl2N5O4
Molecular Weight608.53 g/mol
Exact Mass607.18
IUPAC Name4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCCn1c(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc21
InChIInChI=1S/C31H31Cl2N5O4/c1-5-38-19(2)36-30-25(38)7-6-8-26(30)42-18-22-23(32)14-15-24(29(22)33)37(4)28(40)17-35-27(39)16-11-20-9-12-21(13-10-20)31(41)34-3/h6-16H,5,17-18H2,1-4H3,(H,34,41)(H,35,39)/b16-11+
InChIKeyBYKZZMXPZYHALP-LFIBNONCSA-N
XLogP5.40
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.53
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 10675204) is 4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is CCn1c(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc21.
What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is BYKZZMXPZYHALP-LFIBNONCSA-N. The full InChI is InChI=1S/C31H31Cl2N5O4/c1-5-38-19(2)36-30-25(38)7-6-8-26(30)42-18-22-23(32)14-15-24(29(22)33)37(4)28(40)17-35-27(39)16-11-20-9-12-21(13-10-20)31(41)34-3/h6-16H,5,17-18H2,1-4H3,(H,34,41)(H,35,39)/b16-11+.
What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 608.53 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[2-[2,4-dichloro-3-[(1-ethyl-2-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 10675204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).