5-amino-3-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzamide

C14H21ClN4O — CID 107195763

IUPAC5-amino-3-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzamide
SMILESNC(=O)c1cc(N)cc(Cl)c1NCCCN1CCCC1
InChIInChI=1S/C14H21ClN4O/c15-12-9-10(16)8-11(14(17)20)13(12)18-4-3-7-19-5-1-2-6-19/h8-9,18H,1-7,16H2,(H2,17,20)
InChIKeyDUNIVKISPJTJMM-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.92
Rot. Bonds6

About 5-amino-3-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzamide

5-amino-3-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzamide (PubChem CID 107195763) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzamide
PubChem CID107195763
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name5-amino-3-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzamide
SMILESNC(=O)c1cc(N)cc(Cl)c1NCCCN1CCCC1
InChIInChI=1S/C14H21ClN4O/c15-12-9-10(16)8-11(14(17)20)13(12)18-4-3-7-19-5-1-2-6-19/h8-9,18H,1-7,16H2,(H2,17,20)
InChIKeyDUNIVKISPJTJMM-UHFFFAOYSA-N
XLogP1.92
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzamide
CID 107196630
5-amino-3-chloro-2-(2-sulfamoylethylamino)benzamide
CID 107194123
5-amino-3-chloro-2-(2-cyclopropylethylamino)benzamide
CID 107196156
5-amino-3-chloro-2-(3-phenylpropylamino)benzamide
CID 107194330
5-amino-3-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 107195432
5-amino-3-chloro-2-(ethylamino)benzamide
CID 107192494
5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzamide
CID 107192487
5-amino-3-chloro-2-(2,2-dicyclopropylethylamino)benzamide
CID 107196159
4-bromo-2,6-dichloro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 63487853
5-amino-3-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzamide
CID 107197042
5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid
CID 107196634
2-amino-3-(3-pyrrolidin-1-ylpropylamino)benzamide
CID 115546016

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzamide?
The IUPAC name of 5-amino-3-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzamide (CID 107195763) is 5-amino-3-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzamide.
What is the SMILES notation for 5-amino-3-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzamide?
The canonical SMILES for 5-amino-3-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzamide is NC(=O)c1cc(N)cc(Cl)c1NCCCN1CCCC1.
What is the InChIKey of 5-amino-3-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzamide?
The InChIKey is DUNIVKISPJTJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c15-12-9-10(16)8-11(14(17)20)13(12)18-4-3-7-19-5-1-2-6-19/h8-9,18H,1-7,16H2,(H2,17,20).
What are the key properties of 5-amino-3-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzamide?
5-amino-3-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzamide has a molecular weight of 296.80 g/mol, XLogP of 1.92, 6 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-(3-pyrrolidin-1-ylpropylamino)benzamide is sourced from PubChem (CID 107195763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).