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

C16H16ClN3O — CID 169368407

IUPACN-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1)c1ccc(/N=C(/N)CCl)cc1
InChIInChI=1S/C16H16ClN3O/c1-20(16(21)12-5-3-2-4-6-12)14-9-7-13(8-10-14)19-15(18)11-17/h2-10H,11H2,1H3,(H2,18,19)
InChIKeyZAEKIHODKSBQCY-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.19
Rot. Bonds4

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

N-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylbenzamide (PubChem CID 169368407) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is N-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylbenzamide
PubChem CID169368407
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC NameN-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1)c1ccc(/N=C(/N)CCl)cc1
InChIInChI=1S/C16H16ClN3O/c1-20(16(21)12-5-3-2-4-6-12)14-9-7-13(8-10-14)19-15(18)11-17/h2-10H,11H2,1H3,(H2,18,19)
InChIKeyZAEKIHODKSBQCY-UHFFFAOYSA-N
XLogP3.19
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.19
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

4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide
CID 169366248
CID 173432275
CID 173432275
4-[(1-amino-2-chloroethylidene)amino]benzamide
CID 169369705
N-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylacetamide
CID 169365647
methyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate
CID 169366680
N-[4-[[4-[benzoyl(chloromethyl)amino]phenyl]diazenyl]phenyl]-N-(chloromethyl)benzamide
CID 87325388
4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide
CID 169366012
4-isocyanato-N-methyl-N-phenylbenzamide
CID 169355028
2-[4-[benzoyl(methyl)amino]phenoxy]acetate
CID 2360632
4-amino-N-methyl-N-phenylbenzamide
CID 4306081
N'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide
CID 169369049
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylbenzamide?
The IUPAC name of N-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylbenzamide (CID 169368407) is N-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylbenzamide.
What is the SMILES notation for N-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylbenzamide?
The canonical SMILES for N-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylbenzamide is CN(C(=O)c1ccccc1)c1ccc(/N=C(/N)CCl)cc1.
What is the InChIKey of N-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylbenzamide?
The InChIKey is ZAEKIHODKSBQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-20(16(21)12-5-3-2-4-6-12)14-9-7-13(8-10-14)19-15(18)11-17/h2-10H,11H2,1H3,(H2,18,19).
What are the key properties of N-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylbenzamide?
N-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylbenzamide has a molecular weight of 301.78 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylbenzamide is sourced from PubChem (CID 169368407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).