4-chloro-3-[3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide

C23H24ClN3O3 — CID 75895715

IUPAC4-chloro-3-[3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cl)c(NC(=O)C=Cc2ccc(C(=O)NC3CC3)cc2)c1
InChIInChI=1S/C23H24ClN3O3/c1-14(2)25-23(30)17-8-11-19(24)20(13-17)27-21(28)12-5-15-3-6-16(7-4-15)22(29)26-18-9-10-18/h3-8,11-14,18H,9-10H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyIAPLCIWJHYVNMN-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.02
Rot. Bonds7

About 4-chloro-3-[3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide

4-chloro-3-[3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide (PubChem CID 75895715) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 4-chloro-3-[3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
PubChem CID75895715
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name4-chloro-3-[3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cl)c(NC(=O)C=Cc2ccc(C(=O)NC3CC3)cc2)c1
InChIInChI=1S/C23H24ClN3O3/c1-14(2)25-23(30)17-8-11-19(24)20(13-17)27-21(28)12-5-15-3-6-16(7-4-15)22(29)26-18-9-10-18/h3-8,11-14,18H,9-10H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyIAPLCIWJHYVNMN-UHFFFAOYSA-N
XLogP4.02
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
CID 76866142
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CID 46568895
N-cyclopropyl-4-[(E)-3-(2,5-difluoroanilino)-3-oxoprop-1-enyl]benzamide
CID 35504273
4-[(E)-3-(cycloheptylamino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35559791
4-[(E)-3-(4-acetylanilino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 46568917
methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 84552416
N-cyclopropyl-4-[(E)-3-(2,3-dihydro-1H-inden-5-ylamino)-3-oxoprop-1-enyl]benzamide
CID 35557202
N-cyclopropyl-4-[(E)-3-oxo-3-(2-piperidin-1-ylanilino)prop-1-enyl]benzamide
CID 46604384
N-cyclopropyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-enyl]benzamide
CID 35750831
4-chloro-N-phenyl-3-(3-phenylprop-2-enoylamino)benzamide
CID 1228214
N-cyclopropyl-4-[(E)-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]benzamide
CID 35551214
N-cyclopropyl-4-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoylamino]benzamide
CID 55490185

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-chloro-3-[3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide (CID 75895715) is 4-chloro-3-[3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-chloro-3-[3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-chloro-3-[3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(Cl)c(NC(=O)C=Cc2ccc(C(=O)NC3CC3)cc2)c1.
What is the InChIKey of 4-chloro-3-[3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide?
The InChIKey is IAPLCIWJHYVNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-14(2)25-23(30)17-8-11-19(24)20(13-17)27-21(28)12-5-15-3-6-16(7-4-15)22(29)26-18-9-10-18/h3-8,11-14,18H,9-10H2,1-2H3,(H,25,30)(H,26,29)(H,27,28).
What are the key properties of 4-chloro-3-[3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide?
4-chloro-3-[3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide has a molecular weight of 425.92 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 75895715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).