N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

C18H27N3O4 — CID 111480032

IUPACN-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC(O)CC(C)(C)CNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O4/c1-13(22)11-18(2,3)12-19-17(23)14-6-7-15(16(10-14)21(24)25)20-8-4-5-9-20/h6-7,10,13,22H,4-5,8-9,11-12H2,1-3H3,(H,19,23)
InChIKeyUCDWAFDRDUGEJA-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.72
Rot. Bonds7

About N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 111480032) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID111480032
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC NameN-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC(O)CC(C)(C)CNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O4/c1-13(22)11-18(2,3)12-19-17(23)14-6-7-15(16(10-14)21(24)25)20-8-4-5-9-20/h6-7,10,13,22H,4-5,8-9,11-12H2,1-3H3,(H,19,23)
InChIKeyUCDWAFDRDUGEJA-UHFFFAOYSA-N
XLogP2.72
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.72
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'}

Analyze N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
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
2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid
CID 119199150
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133354982
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 110878190
2-methyl-3-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119228109
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 111480032) is N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is CC(O)CC(C)(C)CNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is UCDWAFDRDUGEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-13(22)11-18(2,3)12-19-17(23)14-6-7-15(16(10-14)21(24)25)20-8-4-5-9-20/h6-7,10,13,22H,4-5,8-9,11-12H2,1-3H3,(H,19,23).
What are the key properties of N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 349.43 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 111480032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).