N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

C15H22N4O3 — CID 119627218

IUPACN-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)(N)CNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O3/c1-15(2,16)10-17-14(20)11-5-6-12(13(9-11)19(21)22)18-7-3-4-8-18/h5-6,9H,3-4,7-8,10,16H2,1-2H3,(H,17,20)
InChIKeyRBGRUHBJUWZMCQ-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.66
Rot. Bonds5

About N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 119627218) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID119627218
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC NameN-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)(N)CNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O3/c1-15(2,16)10-17-14(20)11-5-6-12(13(9-11)19(21)22)18-7-3-4-8-18/h5-6,9H,3-4,7-8,10,16H2,1-2H3,(H,17,20)
InChIKeyRBGRUHBJUWZMCQ-UHFFFAOYSA-N
XLogP1.66
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.66
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

N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111480032
2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid
CID 119199150
N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 95775169
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7921292
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 15994983
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 23098632

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 119627218) is N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is CC(C)(N)CNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is RBGRUHBJUWZMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-15(2,16)10-17-14(20)11-5-6-12(13(9-11)19(21)22)18-7-3-4-8-18/h5-6,9H,3-4,7-8,10,16H2,1-2H3,(H,17,20).
What are the key properties of N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 306.37 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 119627218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).