4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide

C17H18ClN3O — CID 169366248

IUPAC4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc(/N=C(/N)CCl)cc2)cc1
InChIInChI=1S/C17H18ClN3O/c1-21(2)17(22)14-5-3-12(4-6-14)13-7-9-15(10-8-13)20-16(19)11-18/h3-10H,11H2,1-2H3,(H2,19,20)
InChIKeyPKWDLYVCNZQOLJ-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.28
Rot. Bonds4

About 4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide

4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide (PubChem CID 169366248) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide
PubChem CID169366248
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc(/N=C(/N)CCl)cc2)cc1
InChIInChI=1S/C17H18ClN3O/c1-21(2)17(22)14-5-3-12(4-6-14)13-7-9-15(10-8-13)20-16(19)11-18/h3-10H,11H2,1-2H3,(H2,19,20)
InChIKeyPKWDLYVCNZQOLJ-UHFFFAOYSA-N
XLogP3.28
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylbenzamide
CID 169368407
N'-[4-(4-bromophenyl)phenyl]-2-chloroethanimidamide
CID 169369732
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide
CID 169365940
2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide
CID 169368563
4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid
CID 169367020
4-(4-hydroxyphenyl)-N,N-dimethylbenzamide
CID 53218656
5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide
CID 169367761
4-[4-(dimethylamino)phenyl]-N,N-dimethylbenzamide
CID 110487766
4-[(E)-N'-hydroxycarbamimidoyl]-N,N-dimethylbenzamide
CID 165437218
4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide
CID 169366012
4-[(1-amino-2-chloroethylidene)amino]-N-(furan-2-ylmethyl)benzamide
CID 169368032
2-chloro-N'-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanimidamide
CID 169366004

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide (CID 169366248) is 4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2ccc(/N=C(/N)CCl)cc2)cc1.
What is the InChIKey of 4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide?
The InChIKey is PKWDLYVCNZQOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-21(2)17(22)14-5-3-12(4-6-14)13-7-9-15(10-8-13)20-16(19)11-18/h3-10H,11H2,1-2H3,(H2,19,20).
What are the key properties of 4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide?
4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide has a molecular weight of 315.80 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 169366248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).