N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide

C26H23ClN4O3 — CID 4908959

IUPACN-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C26H23ClN4O3/c1-34-18-12-10-17(11-13-18)16-23(31-25(32)19-6-2-3-7-20(19)27)26(33)28-15-14-24-29-21-8-4-5-9-22(21)30-24/h2-13,16H,14-15H2,1H3,(H,28,33)(H,29,30)(H,31,32)
InChIKeyVVUVAUSZPYWAOH-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.35
Rot. Bonds8

About N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide

N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide (PubChem CID 4908959) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
PubChem CID4908959
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC NameN-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C26H23ClN4O3/c1-34-18-12-10-17(11-13-18)16-23(31-25(32)19-6-2-3-7-20(19)27)26(33)28-15-14-24-29-21-8-4-5-9-22(21)30-24/h2-13,16H,14-15H2,1H3,(H,28,33)(H,29,30)(H,31,32)
InChIKeyVVUVAUSZPYWAOH-UHFFFAOYSA-N
XLogP4.35
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 6533664
N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide
CID 3818722
N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
CID 25422486
2-chloro-N-[(Z)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2280061
2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 2878599
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 2896836
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 19167078
2-chloro-N-[(E)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6140838
2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6528938
N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 5124363
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 13196132
N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42919415

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide (CID 4908959) is N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide is COc1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NCCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The InChIKey is VVUVAUSZPYWAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c1-34-18-12-10-17(11-13-18)16-23(31-25(32)19-6-2-3-7-20(19)27)26(33)28-15-14-24-29-21-8-4-5-9-22(21)30-24/h2-13,16H,14-15H2,1H3,(H,28,33)(H,29,30)(H,31,32).
What are the key properties of N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide has a molecular weight of 474.95 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 4908959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).