(E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide

C14H18ClNO2 — CID 113248547

IUPAC(E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
SMILESCC(O)CCN(C)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-11(17)9-10-16(2)14(18)8-5-12-3-6-13(15)7-4-12/h3-8,11,17H,9-10H2,1-2H3/b8-5+
InChIKeyJTOPYDBZUJUXEZ-VMPITWQZSA-N
MW267.76 g/mol
LogP2.58
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide

(E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide (PubChem CID 113248547) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
PubChem CID113248547
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
SMILESCC(O)CCN(C)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-11(17)9-10-16(2)14(18)8-5-12-3-6-13(15)7-4-12/h3-8,11,17H,9-10H2,1-2H3/b8-5+
InChIKeyJTOPYDBZUJUXEZ-VMPITWQZSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 111695649
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673385
(E)-N,N-di(butan-2-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 6272400
3-(4-chlorophenyl)-N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N-methylprop-2-enamide
CID 57173697
(Z,4R)-1-(4-chlorophenyl)-5-(dimethylamino)-4-methylpent-1-en-3-one
CID 92529470
(E)-N-(3-aminopropyl)-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 83969210
(E)-N-(3-hydroxybutyl)-N-methyl-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 115673344
(E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
CID 17195945
(E)-3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 26268813
(E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9417172

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide (CID 113248547) is (E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide is CC(O)CCN(C)C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide?
The InChIKey is JTOPYDBZUJUXEZ-VMPITWQZSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-11(17)9-10-16(2)14(18)8-5-12-3-6-13(15)7-4-12/h3-8,11,17H,9-10H2,1-2H3/b8-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide has a molecular weight of 267.76 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide is sourced from PubChem (CID 113248547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).