5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide

C14H19ClN4O — CID 107195201

IUPAC5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide
SMILESNC(=O)c1cc(N)cc(Cl)c1NC1CCN2CCCC12
InChIInChI=1S/C14H19ClN4O/c15-10-7-8(16)6-9(14(17)20)13(10)18-11-3-5-19-4-1-2-12(11)19/h6-7,11-12,18H,1-5,16H2,(H2,17,20)
InChIKeyPHBAQAIHCIXEJR-UHFFFAOYSA-N
MW294.79 g/mol
LogP1.67
Rot. Bonds3

About 5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide

5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide (PubChem CID 107195201) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide
PubChem CID107195201
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide
SMILESNC(=O)c1cc(N)cc(Cl)c1NC1CCN2CCCC12
InChIInChI=1S/C14H19ClN4O/c15-10-7-8(16)6-9(14(17)20)13(10)18-11-3-5-19-4-1-2-12(11)19/h6-7,11-12,18H,1-5,16H2,(H2,17,20)
InChIKeyPHBAQAIHCIXEJR-UHFFFAOYSA-N
XLogP1.67
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-3-chlorobenzamide
CID 107196417
5-amino-3-chloro-2-(cyclopropylamino)benzamide
CID 107192447
5-amino-3-chloro-2-(cycloheptylamino)benzamide
CID 107193767
5-amino-3-chloro-2-[(2-propan-2-ylcyclohexyl)amino]benzamide
CID 107196453
5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzamide
CID 107196901
5-amino-3-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 107195432
N-(2-chloro-4,6-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 83081941
N-(2,4,5-trichlorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853439
2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 62945893
5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
CID 107195984
2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 113419764
5-amino-3-chloro-2-(2-cyclopropylethylamino)benzamide
CID 107196156

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide?
The IUPAC name of 5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide (CID 107195201) is 5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide.
What is the SMILES notation for 5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide?
The canonical SMILES for 5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide is NC(=O)c1cc(N)cc(Cl)c1NC1CCN2CCCC12.
What is the InChIKey of 5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide?
The InChIKey is PHBAQAIHCIXEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O/c15-10-7-8(16)6-9(14(17)20)13(10)18-11-3-5-19-4-1-2-12(11)19/h6-7,11-12,18H,1-5,16H2,(H2,17,20).
What are the key properties of 5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide?
5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide has a molecular weight of 294.79 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide is sourced from PubChem (CID 107195201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).