(E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide

C21H22ClNO2 — CID 40850268

IUPAC(E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(Cc1ccc(Cl)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C21H22ClNO2/c22-19-11-8-18(9-12-19)15-23(16-20-7-4-14-25-20)21(24)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-13,20H,4,7,14-16H2/b13-10+/t20-/m0/s1
InChIKeyJJMCYDPTGHGVAG-YPNIWSFNSA-N
MW355.87 g/mol
LogP4.56
Rot. Bonds6

About (E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide

(E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 40850268) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is (E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
PubChem CID40850268
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name(E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(Cc1ccc(Cl)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C21H22ClNO2/c22-19-11-8-18(9-12-19)15-23(16-20-7-4-14-25-20)21(24)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-13,20H,4,7,14-16H2/b13-10+/t20-/m0/s1
InChIKeyJJMCYDPTGHGVAG-YPNIWSFNSA-N
XLogP4.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40851049
(E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 19120021
N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75904558
N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 75910284
2-chloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118818
N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2,2-diphenylacetamide
CID 19118860
(E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 131944691
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 3980575
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 40622198
2,4-dichloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118825
(E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 55413085
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40850277

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide (CID 40850268) is (E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)N(Cc1ccc(Cl)cc1)C[C@@H]1CCCO1.
What is the InChIKey of (E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide?
The InChIKey is JJMCYDPTGHGVAG-YPNIWSFNSA-N. The full InChI is InChI=1S/C21H22ClNO2/c22-19-11-8-18(9-12-19)15-23(16-20-7-4-14-25-20)21(24)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-13,20H,4,7,14-16H2/b13-10+/t20-/m0/s1.
What are the key properties of (E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide?
(E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 355.87 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 40850268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).