2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide

C17H17ClN2O — CID 169368563

IUPAC2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide
SMILESCc1ccc(C(=O)c2ccc(/N=C(/N)CCl)cc2)cc1C
InChIInChI=1S/C17H17ClN2O/c1-11-3-4-14(9-12(11)2)17(21)13-5-7-15(8-6-13)20-16(19)10-18/h3-9H,10H2,1-2H3,(H2,19,20)
InChIKeyANBGYRVGABGRSN-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.76
Rot. Bonds4

About 2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide

2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide (PubChem CID 169368563) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide
PubChem CID169368563
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide
SMILESCc1ccc(C(=O)c2ccc(/N=C(/N)CCl)cc2)cc1C
InChIInChI=1S/C17H17ClN2O/c1-11-3-4-14(9-12(11)2)17(21)13-5-7-15(8-6-13)20-16(19)10-18/h3-9H,10H2,1-2H3,(H2,19,20)
InChIKeyANBGYRVGABGRSN-UHFFFAOYSA-N
XLogP3.76
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.76
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-[(1-amino-2-chloroethylidene)amino]benzamide
CID 169369705
N'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide
CID 169369049
ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate
CID 169369720
4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide
CID 169366248
(3,4-dimethylphenyl)-(4-methylphenyl)methanone;1,2,4,5-tetramethylbenzene
CID 159278284
2-chloro-N'-(4-fluoro-3-methylphenyl)ethanimidamide
CID 169364929
pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate
CID 169368034
methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
CID 169364915
3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide
CID 169365893
bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene
CID 159619159
3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide
CID 169366359
N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide
CID 169365950

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide (CID 169368563) is 2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide is Cc1ccc(C(=O)c2ccc(/N=C(/N)CCl)cc2)cc1C.
What is the InChIKey of 2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide?
The InChIKey is ANBGYRVGABGRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-11-3-4-14(9-12(11)2)17(21)13-5-7-15(8-6-13)20-16(19)10-18/h3-9H,10H2,1-2H3,(H2,19,20).
What are the key properties of 2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide?
2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide has a molecular weight of 300.79 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide is sourced from PubChem (CID 169368563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).