4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide

C13H14ClN3O — CID 114182714

IUPAC4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide
SMILESNc1ccc(C(=O)NCCn2cccc2)cc1Cl
InChIInChI=1S/C13H14ClN3O/c14-11-9-10(3-4-12(11)15)13(18)16-5-8-17-6-1-2-7-17/h1-4,6-7,9H,5,8,15H2,(H,16,18)
InChIKeyJGBARIYWTLFPLF-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.15
Rot. Bonds4

About 4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide

4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide (PubChem CID 114182714) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide
PubChem CID114182714
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide
SMILESNc1ccc(C(=O)NCCn2cccc2)cc1Cl
InChIInChI=1S/C13H14ClN3O/c14-11-9-10(3-4-12(11)15)13(18)16-5-8-17-6-1-2-7-17/h1-4,6-7,9H,5,8,15H2,(H,16,18)
InChIKeyJGBARIYWTLFPLF-UHFFFAOYSA-N
XLogP2.15
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide
CID 103737073
4-amino-N-butyl-3-chlorobenzamide
CID 59763688
4-amino-3-chloro-N-[2-(dimethylsulfamoyl)ethyl]benzamide
CID 106333004
2-amino-5-fluoro-N-(2-pyrrol-1-ylethyl)benzamide
CID 106391087
3,4-dimethoxy-N-(2-pyrrol-1-ylethyl)benzamide
CID 110716250
4-pyrrol-1-yl-N-(2-pyrrol-1-ylethyl)benzamide
CID 110742702
4-amino-3-chloro-N-(5-methylhexyl)benzamide
CID 115325439
4-amino-3-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 115519387
4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 106425242
3-amino-N-(2-pyrrol-1-ylethyl)pyridine-2-carboxamide
CID 114182681
4-amino-3-chloro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 114162951
4-amino-3-chloro-N-(2,3-dihydroxy-2-methylpropyl)benzamide
CID 66185809

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide?
The IUPAC name of 4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide (CID 114182714) is 4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide.
What is the SMILES notation for 4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide?
The canonical SMILES for 4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide is Nc1ccc(C(=O)NCCn2cccc2)cc1Cl.
What is the InChIKey of 4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide?
The InChIKey is JGBARIYWTLFPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c14-11-9-10(3-4-12(11)15)13(18)16-5-8-17-6-1-2-7-17/h1-4,6-7,9H,5,8,15H2,(H,16,18).
What are the key properties of 4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide?
4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide has a molecular weight of 263.73 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide is sourced from PubChem (CID 114182714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).