(E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide

C12H13ClN2O2 — CID 9296462

IUPAC(E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC(N)=O)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-8-2-3-9(6-10(8)13)4-5-12(17)15-7-11(14)16/h2-6H,7H2,1H3,(H2,14,16)(H,15,17)/b5-4+
InChIKeyXUNRTNGMLSJGBS-SNAWJCMRSA-N
MW252.70 g/mol
LogP1.26
Rot. Bonds4

About (E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide

(E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide (PubChem CID 9296462) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is (E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide
PubChem CID9296462
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name(E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC(N)=O)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-8-2-3-9(6-10(8)13)4-5-12(17)15-7-11(14)16/h2-6H,7H2,1H3,(H2,14,16)(H,15,17)/b5-4+
InChIKeyXUNRTNGMLSJGBS-SNAWJCMRSA-N
XLogP1.26
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
(E)-3-(3-chloro-4-methylphenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919248
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81369875
3-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114008
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
CID 115746114
3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114123
3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide
CID 77054081
3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide
CID 77050308
4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111022
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
(E)-3-(3-chloro-4-methylphenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107847320
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
CID 103712124

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide (CID 9296462) is (E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NCC(N)=O)cc1Cl.
What is the InChIKey of (E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide?
The InChIKey is XUNRTNGMLSJGBS-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-8-2-3-9(6-10(8)13)4-5-12(17)15-7-11(14)16/h2-6H,7H2,1H3,(H2,14,16)(H,15,17)/b5-4+.
What are the key properties of (E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide?
(E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide has a molecular weight of 252.70 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 9296462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).