4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide

C16H16ClN3O — CID 121326512

IUPAC4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide
SMILES[H]/N=C/c1c(N)cc(Cl)cc1-c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C16H16ClN3O/c1-20(2)16(21)11-5-3-10(4-6-11)13-7-12(17)8-15(19)14(13)9-18/h3-9,18H,19H2,1-2H3/b18-9+
InChIKeyCCTZQFRBIPHNNM-GIJQJNRQSA-N
MW301.78 g/mol
LogP3.29
Rot. Bonds3

About 4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide

4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide (PubChem CID 121326512) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide
PubChem CID121326512
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide
SMILES[H]/N=C/c1c(N)cc(Cl)cc1-c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C16H16ClN3O/c1-20(2)16(21)11-5-3-10(4-6-11)13-7-12(17)8-15(19)14(13)9-18/h3-9,18H,19H2,1-2H3/b18-9+
InChIKeyCCTZQFRBIPHNNM-GIJQJNRQSA-N
XLogP3.29
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-amino-5-chloro-2-methanimidoylphenyl)-N-methylbenzamide
CID 121326882
3-[6-[amino(methyl)amino]-3-pyridinyl]-5-chloro-2-methanimidoylaniline
CID 121326939
4-[(3,5-dichlorophenyl)sulfonylamino]-N,N-dimethylbenzamide
CID 24580843
(2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide
CID 142656074
4-(4-amino-3-chlorophenyl)sulfanyl-N,N-dimethylbenzamide
CID 57327360
4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid
CID 53227797
4-(4-hydroxyphenyl)-N,N-dimethylbenzamide
CID 53218656
4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide
CID 154679460
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509050
4-amino-N,N-dimethylbenzamide;ethanethial
CID 142936880
3-amino-4-tert-butyl-N,N-dimethylbenzamide
CID 19348783
4-(1-amino-5-chloroindol-2-yl)-N,N-dimethylbenzamide
CID 146618980

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide?
The IUPAC name of 4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide (CID 121326512) is 4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide.
What is the SMILES notation for 4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide?
The canonical SMILES for 4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide is [H]/N=C/c1c(N)cc(Cl)cc1-c1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide?
The InChIKey is CCTZQFRBIPHNNM-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-20(2)16(21)11-5-3-10(4-6-11)13-7-12(17)8-15(19)14(13)9-18/h3-9,18H,19H2,1-2H3/b18-9+.
What are the key properties of 4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide?
4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide has a molecular weight of 301.78 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide is sourced from PubChem (CID 121326512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).