5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide

C11H15ClN4O — CID 169367761

IUPAC5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide
SMILESCN(C)c1ccc(/N=C(/N)CCl)cc1C(N)=O
InChIInChI=1S/C11H15ClN4O/c1-16(2)9-4-3-7(15-10(13)6-12)5-8(9)11(14)17/h3-5H,6H2,1-2H3,(H2,13,15)(H2,14,17)
InChIKeyNAPSGAKMSAPJAR-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.08
Rot. Bonds4

About 5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide

5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide (PubChem CID 169367761) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide.

Molecular Properties

Compound Name5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide
PubChem CID169367761
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide
SMILESCN(C)c1ccc(/N=C(/N)CCl)cc1C(N)=O
InChIInChI=1S/C11H15ClN4O/c1-16(2)9-4-3-7(15-10(13)6-12)5-8(9)11(14)17/h3-5H,6H2,1-2H3,(H2,13,15)(H2,14,17)
InChIKeyNAPSGAKMSAPJAR-UHFFFAOYSA-N
XLogP1.08
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide?
The IUPAC name of 5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide (CID 169367761) is 5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide.
What is the SMILES notation for 5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide?
The canonical SMILES for 5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide is CN(C)c1ccc(/N=C(/N)CCl)cc1C(N)=O.
What is the InChIKey of 5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide?
The InChIKey is NAPSGAKMSAPJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c1-16(2)9-4-3-7(15-10(13)6-12)5-8(9)11(14)17/h3-5H,6H2,1-2H3,(H2,13,15)(H2,14,17).
What are the key properties of 5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide?
5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide has a molecular weight of 254.72 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide is sourced from PubChem (CID 169367761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).