N-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide

C15H19ClN2O — CID 145121244

IUPACN-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide
SMILESC/N=C/C=C(\C)CN(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C15H19ClN2O/c1-13(8-9-17-2)11-18(15(19)10-16)12-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3/b13-8+,17-9+
InChIKeyWHFUEKYZXUTKNZ-GHUIUTHHSA-N
MW278.78 g/mol
LogP2.90
Rot. Bonds6

About N-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide

N-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide (PubChem CID 145121244) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide
PubChem CID145121244
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC NameN-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide
SMILESC/N=C/C=C(\C)CN(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C15H19ClN2O/c1-13(8-9-17-2)11-18(15(19)10-16)12-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3/b13-8+,17-9+
InChIKeyWHFUEKYZXUTKNZ-GHUIUTHHSA-N
XLogP2.90
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-chloro-N-(cyclobutylmethyl)acetamide
CID 166403801
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
N-benzyl-2-chloro-N-methylsulfonylacetamide
CID 83381162
2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid
CID 166431920
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
N-benzyl-2-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 42657096
2-chloro-N-ethyl-N-[(4-fluorophenyl)methyl]acetamide
CID 66567846
N-benzyl-N-(2-chloroethyl)propanamide
CID 63390961
N-benzyl-5-chloro-N-ethylpentanamide
CID 28727812
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262
2-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9317159

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide?
The IUPAC name of N-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide (CID 145121244) is N-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide.
What is the SMILES notation for N-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide?
The canonical SMILES for N-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide is C/N=C/C=C(\C)CN(Cc1ccccc1)C(=O)CCl.
What is the InChIKey of N-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide?
The InChIKey is WHFUEKYZXUTKNZ-GHUIUTHHSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-13(8-9-17-2)11-18(15(19)10-16)12-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3/b13-8+,17-9+.
What are the key properties of N-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide?
N-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide has a molecular weight of 278.78 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide is sourced from PubChem (CID 145121244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).