(E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide

C12H14ClNO2 — CID 103292106

IUPAC(E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCc1c(Cl)cccc1OC
InChIInChI=1S/C12H14ClNO2/c1-3-5-12(15)14-8-9-10(13)6-4-7-11(9)16-2/h3-7H,8H2,1-2H3,(H,14,15)/b5-3+
InChIKeyVRPIAPVVJSJTBD-HWKANZROSA-N
MW239.70 g/mol
LogP2.54
Rot. Bonds4

About (E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide

(E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide (PubChem CID 103292106) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide
PubChem CID103292106
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCc1c(Cl)cccc1OC
InChIInChI=1S/C12H14ClNO2/c1-3-5-12(15)14-8-9-10(13)6-4-7-11(9)16-2/h3-7H,8H2,1-2H3,(H,14,15)/b5-3+
InChIKeyVRPIAPVVJSJTBD-HWKANZROSA-N
XLogP2.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.54
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

methyl N-[(2-chloro-6-methoxyphenyl)methyl]carbamate
CID 103292136
1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea
CID 103293245
5-amino-N-[(2-chloro-6-methoxyphenyl)methyl]pentanamide
CID 103292504
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 103292723
2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]pentanamide
CID 103292496
methyl 2-[(2-chloro-6-methoxyphenyl)methylamino]-2-methylpropanoate
CID 113456323
N-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxypentanamide
CID 103293468
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 103292336
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103293265
2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]pent-4-enamide
CID 103292415
1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea
CID 103292116
methyl 2-(2-chloro-6-methoxyphenyl)acetate
CID 170997137

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide?
The IUPAC name of (E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide (CID 103292106) is (E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide.
What is the SMILES notation for (E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide?
The canonical SMILES for (E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide is C/C=C/C(=O)NCc1c(Cl)cccc1OC.
What is the InChIKey of (E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide?
The InChIKey is VRPIAPVVJSJTBD-HWKANZROSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-3-5-12(15)14-8-9-10(13)6-4-7-11(9)16-2/h3-7H,8H2,1-2H3,(H,14,15)/b5-3+.
What are the key properties of (E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide?
(E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide has a molecular weight of 239.70 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide is sourced from PubChem (CID 103292106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).