3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride

C18H28ClN5O3 — CID 119391857

IUPAC3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride
SMILESCl.O=C(NCCCN1CCNCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N5O3.ClH/c24-18(20-6-3-9-21-12-7-19-8-13-21)15-4-5-16(17(14-15)23(25)26)22-10-1-2-11-22;/h4-5,14,19H,1-3,6-13H2,(H,20,24);1H
InChIKeyLOXRFSCCGPKWJN-UHFFFAOYSA-N
MW397.91 g/mol
LogP1.64
Rot. Bonds7

About 3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride

3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride (PubChem CID 119391857) has the molecular formula C18H28ClN5O3 and a molecular weight of 397.91 g/mol. Its IUPAC name is 3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride
PubChem CID119391857
Molecular FormulaC18H28ClN5O3
Molecular Weight397.91 g/mol
Exact Mass397.19
IUPAC Name3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride
SMILESCl.O=C(NCCCN1CCNCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N5O3.ClH/c24-18(20-6-3-9-21-12-7-19-8-13-21)15-4-5-16(17(14-15)23(25)26)22-10-1-2-11-22;/h4-5,14,19H,1-3,6-13H2,(H,20,24);1H
InChIKeyLOXRFSCCGPKWJN-UHFFFAOYSA-N
XLogP1.64
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride 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

4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide
CID 119394209
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46410589
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55615924
4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119393332
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638705
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447275
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 110838730
4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 71234571
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride?
The IUPAC name of 3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride (CID 119391857) is 3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride.
What is the SMILES notation for 3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride?
The canonical SMILES for 3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride is Cl.O=C(NCCCN1CCNCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride?
The InChIKey is LOXRFSCCGPKWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3.ClH/c24-18(20-6-3-9-21-12-7-19-8-13-21)15-4-5-16(17(14-15)23(25)26)22-10-1-2-11-22;/h4-5,14,19H,1-3,6-13H2,(H,20,24);1H.
What are the key properties of 3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride?
3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride has a molecular weight of 397.91 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride is sourced from PubChem (CID 119391857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).