3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide

C14H20N4O3 — CID 112726814

IUPAC3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
SMILESCC(CNc1ccc(C(N)=O)cc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C14H20N4O3/c1-10(17-6-2-3-7-17)9-16-12-5-4-11(14(15)19)8-13(12)18(20)21/h4-5,8,10,16H,2-3,6-7,9H2,1H3,(H2,15,19)
InChIKeyOVGGLABOCLLNDE-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.59
Rot. Bonds6

About 3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide

3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide (PubChem CID 112726814) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide.

Molecular Properties

Compound Name3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
PubChem CID112726814
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
SMILESCC(CNc1ccc(C(N)=O)cc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C14H20N4O3/c1-10(17-6-2-3-7-17)9-16-12-5-4-11(14(15)19)8-13(12)18(20)21/h4-5,8,10,16H,2-3,6-7,9H2,1H3,(H2,15,19)
InChIKeyOVGGLABOCLLNDE-UHFFFAOYSA-N
XLogP1.59
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-3-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 82992140
2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 112726808
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide
CID 133287211
2-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 61018070
5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 116737259
4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide
CID 138523794
4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide
CID 60502670
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate
CID 10593029
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
CID 82995957

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide?
The IUPAC name of 3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide (CID 112726814) is 3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide.
What is the SMILES notation for 3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide?
The canonical SMILES for 3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide is CC(CNc1ccc(C(N)=O)cc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of 3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide?
The InChIKey is OVGGLABOCLLNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-10(17-6-2-3-7-17)9-16-12-5-4-11(14(15)19)8-13(12)18(20)21/h4-5,8,10,16H,2-3,6-7,9H2,1H3,(H2,15,19).
What are the key properties of 3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide?
3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide has a molecular weight of 292.34 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide is sourced from PubChem (CID 112726814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).