N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide

C17H15ClN2O3 — CID 2896836

IUPACN-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2Cl)C(N)=O)cc1
InChIInChI=1S/C17H15ClN2O3/c1-23-12-8-6-11(7-9-12)10-15(16(19)21)20-17(22)13-4-2-3-5-14(13)18/h2-10H,1H3,(H2,19,21)(H,20,22)
InChIKeyIEUMDKBPWMQASY-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.60
Rot. Bonds5

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

N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide (PubChem CID 2896836) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
PubChem CID2896836
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC NameN-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2Cl)C(N)=O)cc1
InChIInChI=1S/C17H15ClN2O3/c1-23-12-8-6-11(7-9-12)10-15(16(19)21)20-17(22)13-4-2-3-5-14(13)18/h2-10H,1H3,(H2,19,21)(H,20,22)
InChIKeyIEUMDKBPWMQASY-UHFFFAOYSA-N
XLogP2.60
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-methylbenzamide
CID 889716
2-chloro-N-[(Z)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2280061
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
methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1367571
methyl 3-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2270579
(E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 26772050
methyl (Z)-3-(4-methoxyphenyl)-2-(naphthalene-1-carbonylamino)prop-2-enoate
CID 2178690
N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 4908959
prop-2-enyl (Z)-2-[(2-methoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate
CID 2247969
N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 40621986

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide (CID 2896836) is N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide is COc1ccc(C=C(NC(=O)c2ccccc2Cl)C(N)=O)cc1.
What is the InChIKey of N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The InChIKey is IEUMDKBPWMQASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-23-12-8-6-11(7-9-12)10-15(16(19)21)20-17(22)13-4-2-3-5-14(13)18/h2-10H,1H3,(H2,19,21)(H,20,22).
What are the key properties of N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide has a molecular weight of 330.77 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 2896836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).