(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide

C12H14ClNO2 — CID 6434079

IUPAC(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCl)cc1
InChIInChI=1S/C12H14ClNO2/c1-16-11-5-2-10(3-6-11)4-7-12(15)14-9-8-13/h2-7H,8-9H2,1H3,(H,14,15)/b7-4+
InChIKeyBLHWZUJWUBBBPV-QPJJXVBHSA-N
MW239.70 g/mol
LogP2.06
Rot. Bonds5

About (E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 6434079) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID6434079
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCl)cc1
InChIInChI=1S/C12H14ClNO2/c1-16-11-5-2-10(3-6-11)4-7-12(15)14-9-8-13/h2-7H,8-9H2,1H3,(H,14,15)/b7-4+
InChIKeyBLHWZUJWUBBBPV-QPJJXVBHSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium
CID 90891358
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 26710370
(2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7827963

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide (CID 6434079) is (E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCCCl)cc1.
What is the InChIKey of (E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is BLHWZUJWUBBBPV-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-16-11-5-2-10(3-6-11)4-7-12(15)14-9-8-13/h2-7H,8-9H2,1H3,(H,14,15)/b7-4+.
What are the key properties of (E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 239.70 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6434079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).