(E)-3-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide

C20H22ClNO — CID 100561841

IUPAC(E)-3-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide
SMILESCC(C)[C@H](C)NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C20H22ClNO/c1-14(2)15(3)22-20(23)18(16-9-5-4-6-10-16)13-17-11-7-8-12-19(17)21/h4-15H,1-3H3,(H,22,23)/b18-13+/t15-/m0/s1
InChIKeyOPISBENLVOPFNO-VUODPORTSA-N
MW327.86 g/mol
LogP5.04
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide

(E)-3-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide (PubChem CID 100561841) has the molecular formula C20H22ClNO and a molecular weight of 327.86 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide
PubChem CID100561841
Molecular FormulaC20H22ClNO
Molecular Weight327.86 g/mol
Exact Mass327.14
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide
SMILESCC(C)[C@H](C)NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C20H22ClNO/c1-14(2)15(3)22-20(23)18(16-9-5-4-6-10-16)13-17-11-7-8-12-19(17)21/h4-15H,1-3H3,(H,22,23)/b18-13+/t15-/m0/s1
InChIKeyOPISBENLVOPFNO-VUODPORTSA-N
XLogP5.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.86
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)-2-phenylprop-2-enamide
CID 807795
(E)-N-(3-methylbutan-2-yl)-2,3-diphenylprop-2-enamide
CID 133240414
(E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide
CID 38020071
(E)-3-(2-chlorophenyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-phenylprop-2-enamide
CID 38015442
(E)-3-(2-chlorophenyl)-N-(2,6-diethylphenyl)-2-phenylprop-2-enamide
CID 126140872
N-(3-acetylphenyl)-3-(2-chlorophenyl)-2-phenylprop-2-enamide
CID 1320171
(E)-3-(2-chlorophenyl)-N-(2,3-dimethylphenyl)-2-phenylprop-2-enamide
CID 2175514
(E)-3-(2-chlorophenyl)-N-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1334364
3-(2-chlorophenyl)-N-(2,5-dimethylphenyl)-2-phenylprop-2-enamide
CID 2915971
(E)-3-(2-chlorophenyl)-2-phenyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 133191082
2,3-diphenyl-N-propan-2-ylprop-2-enamide
CID 718287
(E)-2,3-diphenyl-N-propan-2-ylprop-2-enamide
CID 718290

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide (CID 100561841) is (E)-3-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide is CC(C)[C@H](C)NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide?
The InChIKey is OPISBENLVOPFNO-VUODPORTSA-N. The full InChI is InChI=1S/C20H22ClNO/c1-14(2)15(3)22-20(23)18(16-9-5-4-6-10-16)13-17-11-7-8-12-19(17)21/h4-15H,1-3H3,(H,22,23)/b18-13+/t15-/m0/s1.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide has a molecular weight of 327.86 g/mol, XLogP of 5.04, 5 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-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide is sourced from PubChem (CID 100561841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).