N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C25H33N5O3 — CID 46410589

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H33N5O3/c31-25(22-9-10-23(24(19-22)30(32)33)29-13-4-5-14-29)26-11-6-12-27-15-17-28(18-16-27)20-21-7-2-1-3-8-21/h1-3,7-10,19H,4-6,11-18,20H2,(H,26,31)
InChIKeyLNJGYDVLLJVIRD-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.13
Rot. Bonds9

About N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 46410589) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID46410589
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H33N5O3/c31-25(22-9-10-23(24(19-22)30(32)33)29-13-4-5-14-29)26-11-6-12-27-15-17-28(18-16-27)20-21-7-2-1-3-8-21/h1-3,7-10,19H,4-6,11-18,20H2,(H,26,31)
InChIKeyLNJGYDVLLJVIRD-UHFFFAOYSA-N
XLogP3.13
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.13
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride
CID 119391857
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638705
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55615924
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide
CID 55634194
N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 43006687
4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide
CID 36785850
4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide
CID 119394209
3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride
CID 10185910
4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 46371247
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 46410589) is N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is LNJGYDVLLJVIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c31-25(22-9-10-23(24(19-22)30(32)33)29-13-4-5-14-29)26-11-6-12-27-15-17-28(18-16-27)20-21-7-2-1-3-8-21/h1-3,7-10,19H,4-6,11-18,20H2,(H,26,31).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 451.57 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 46410589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).