(E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide

C18H18ClNO — CID 882618

IUPAC(E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide
SMILESC[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO/c1-14(13-16-5-3-2-4-6-16)20-18(21)12-9-15-7-10-17(19)11-8-15/h2-12,14H,13H2,1H3,(H,20,21)/b12-9+/t14-/m0/s1
InChIKeyNDTJIIWZXWPTEU-TZIYXEQSSA-N
MW299.80 g/mol
LogP4.10
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide (PubChem CID 882618) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide
PubChem CID882618
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name(E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide
SMILESC[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO/c1-14(13-16-5-3-2-4-6-16)20-18(21)12-9-15-7-10-17(19)11-8-15/h2-12,14H,13H2,1H3,(H,20,21)/b12-9+/t14-/m0/s1
InChIKeyNDTJIIWZXWPTEU-TZIYXEQSSA-N
XLogP4.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.10
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

(E)-3-(4-aminophenyl)-N-(1-phenylpropan-2-yl)prop-2-enamide
CID 115344062
(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841
(E)-3-phenyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]prop-2-enamide
CID 6445083
(E)-N-(1-hydroxypropan-2-yl)-3-phenylprop-2-enamide
CID 6434086
N-[(2S)-1-hydroxypropan-2-yl]-3-phenylprop-2-enamide
CID 79023633
(E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide
CID 806243
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
(E)-3-(4-bromophenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 1001333
(E)-3-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 6241128
(E)-N-benzyl-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
CID 6019548

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide (CID 882618) is (E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide is C[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide?
The InChIKey is NDTJIIWZXWPTEU-TZIYXEQSSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-14(13-16-5-3-2-4-6-16)20-18(21)12-9-15-7-10-17(19)11-8-15/h2-12,14H,13H2,1H3,(H,20,21)/b12-9+/t14-/m0/s1.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide has a molecular weight of 299.80 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide is sourced from PubChem (CID 882618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).