N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

C26H23ClN4O3 — CID 6533664

IUPACN-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C26H23ClN4O3/c1-34-20-12-8-18(9-13-20)25(32)31-23(16-17-6-10-19(27)11-7-17)26(33)28-15-14-24-29-21-4-2-3-5-22(21)30-24/h2-13,16H,14-15H2,1H3,(H,28,33)(H,29,30)(H,31,32)/b23-16-
InChIKeyQNDGORMUZDXHMS-KQWNVCNZSA-N
MW474.95 g/mol
LogP4.35
Rot. Bonds8

About N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 6533664) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
PubChem CID6533664
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC NameN-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C26H23ClN4O3/c1-34-20-12-8-18(9-13-20)25(32)31-23(16-17-6-10-19(27)11-7-17)26(33)28-15-14-24-29-21-4-2-3-5-22(21)30-24/h2-13,16H,14-15H2,1H3,(H,28,33)(H,29,30)(H,31,32)/b23-16-
InChIKeyQNDGORMUZDXHMS-KQWNVCNZSA-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-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 4908959
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
N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 5124363
N-[1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 66812259
N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 17449230
N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25339429
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 5165671
N-[(Z)-1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 7454304
[2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate
CID 3827274
N-[1-(4-methoxyphenyl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3726338

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (CID 6533664) is N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The InChIKey is QNDGORMUZDXHMS-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c1-34-20-12-8-18(9-13-20)25(32)31-23(16-17-6-10-19(27)11-7-17)26(33)28-15-14-24-29-21-4-2-3-5-22(21)30-24/h2-13,16H,14-15H2,1H3,(H,28,33)(H,29,30)(H,31,32)/b23-16-.
What are the key properties of N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide 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-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 6533664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).