2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide

C14H20N4O3 — CID 115678974

IUPAC2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide
SMILESCC(CNC(=O)c1cccc([N+](=O)[O-])c1N)N1CCCC1
InChIInChI=1S/C14H20N4O3/c1-10(17-7-2-3-8-17)9-16-14(19)11-5-4-6-12(13(11)15)18(20)21/h4-6,10H,2-3,7-9,15H2,1H3,(H,16,19)
InChIKeyPHLXVTVONGRLAE-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.39
Rot. Bonds5

About 2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide

2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 115678974) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide
PubChem CID115678974
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide
SMILESCC(CNC(=O)c1cccc([N+](=O)[O-])c1N)N1CCCC1
InChIInChI=1S/C14H20N4O3/c1-10(17-7-2-3-8-17)9-16-14(19)11-5-4-6-12(13(11)15)18(20)21/h4-6,10H,2-3,7-9,15H2,1H3,(H,16,19)
InChIKeyPHLXVTVONGRLAE-UHFFFAOYSA-N
XLogP1.39
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
CID 94671216
2-amino-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120827594
2-amino-N-(2-ethylbutyl)-3-nitrobenzamide
CID 115678977
2-amino-3-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 115677714
2,3-dihydroxy-N-(2-piperidin-1-ylpropyl)benzamide
CID 114344224
3-bromo-2-methyl-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 79035923
2,3-difluoro-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 78918066
2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103733778
2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide
CID 115729440
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-3-nitrobenzamide
CID 60557221
2-fluoro-3-methyl-N-(2-piperidin-1-ylpropyl)benzamide
CID 80718351
2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide
CID 115679021

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide (CID 115678974) is 2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide is CC(CNC(=O)c1cccc([N+](=O)[O-])c1N)N1CCCC1.
What is the InChIKey of 2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is PHLXVTVONGRLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-10(17-7-2-3-8-17)9-16-14(19)11-5-4-6-12(13(11)15)18(20)21/h4-6,10H,2-3,7-9,15H2,1H3,(H,16,19).
What are the key properties of 2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide?
2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 292.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 115678974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).