4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide

C13H18N4O3 — CID 63299887

IUPAC4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide
SMILESCCN(c1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCNC1
InChIInChI=1S/C13H18N4O3/c1-2-16(10-5-6-15-8-10)11-4-3-9(13(14)18)7-12(11)17(19)20/h3-4,7,10,15H,2,5-6,8H2,1H3,(H2,14,18)
InChIKeyITHGPAPXIXWRQM-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.88
Rot. Bonds5

About 4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide

4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide (PubChem CID 63299887) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide
PubChem CID63299887
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide
SMILESCCN(c1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCNC1
InChIInChI=1S/C13H18N4O3/c1-2-16(10-5-6-15-8-10)11-4-3-9(13(14)18)7-12(11)17(19)20/h3-4,7,10,15H,2,5-6,8H2,1H3,(H2,14,18)
InChIKeyITHGPAPXIXWRQM-UHFFFAOYSA-N
XLogP0.88
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.88
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-[ethyl(pyrrolidin-3-yl)amino]-N-methyl-3-nitrobenzamide
CID 82992888
3-bromo-4-[ethyl(pyrrolidin-3-yl)amino]benzamide
CID 82808855
3-[ethyl(pyrrolidin-3-yl)amino]-N-methyl-4-nitrobenzamide
CID 82993269
N-ethyl-N-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 63636312
1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
CID 43541256
3-chloro-4-[propyl(pyrrolidin-3-yl)amino]benzamide
CID 63304260
N-ethyl-5-nitro-N-pyrrolidin-3-ylisoquinolin-8-amine
CID 103142103
N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine
CID 107260461
N-ethyl-N-(2-methyl-6-nitrophenyl)pyrrolidin-3-amine
CID 115553862
N-ethyl-3-nitro-N-piperidin-3-ylpyridin-4-amine
CID 63638439
N-(5-bromo-2-nitrophenyl)-N-ethylpiperidin-3-amine
CID 65343726
(E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 43264403

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide?
The IUPAC name of 4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide (CID 63299887) is 4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide?
The canonical SMILES for 4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide is CCN(c1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCNC1.
What is the InChIKey of 4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide?
The InChIKey is ITHGPAPXIXWRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-2-16(10-5-6-15-8-10)11-4-3-9(13(14)18)7-12(11)17(19)20/h3-4,7,10,15H,2,5-6,8H2,1H3,(H2,14,18).
What are the key properties of 4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide?
4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide has a molecular weight of 278.31 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide is sourced from PubChem (CID 63299887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).