(E)-3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide

C17H16ClNO — CID 875553

IUPAC(E)-3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
SMILESCc1ccc(CNC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClNO/c1-13-6-8-14(9-7-13)12-19-17(20)11-10-15-4-2-3-5-16(15)18/h2-11H,12H2,1H3,(H,19,20)/b11-10+
InChIKeyMEDOTMFHDXHOLQ-ZHACJKMWSA-N
MW285.77 g/mol
LogP3.98
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide (PubChem CID 875553) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
PubChem CID875553
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
SMILESCc1ccc(CNC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClNO/c1-13-6-8-14(9-7-13)12-19-17(20)11-10-15-4-2-3-5-16(15)18/h2-11H,12H2,1H3,(H,19,20)/b11-10+
InChIKeyMEDOTMFHDXHOLQ-ZHACJKMWSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Ambenonium Chloride
CID 8288
Ambenonium
CID 2131
N-butyl-2-chlorobenzamide
CID 347041
2-Chloro-N-phenethyl-benzamide
CID 692233
N-[(4-chlorophenyl)methyl]-4-ethylbenzamide
CID 2097068
N-Benzyl-2-chloro-benzamide
CID 347073
Benzamide derivative 11
CID 41306362
2-Chloro-N-(2-phenyl-propyl)-benzamide
CID 3116854
N-(2-chlorobenzyl)butanamide
CID 885659
N-[(2-chlorophenyl)methyl]pentanamide
CID 2218154
N-Benzylcinnamamide
CID 910211
(2E)-3-phenyl-N-(1-phenylethyl)prop-2-enamide
CID 5720182

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide (CID 875553) is (E)-3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide is Cc1ccc(CNC(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide?
The InChIKey is MEDOTMFHDXHOLQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-13-6-8-14(9-7-13)12-19-17(20)11-10-15-4-2-3-5-16(15)18/h2-11H,12H2,1H3,(H,19,20)/b11-10+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide has a molecular weight of 285.77 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 875553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).