4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide

C20H31N5O3 — CID 119394209

IUPAC4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide
SMILESCC1CCN(c2ccc(C(=O)NCCCN3CCNCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H31N5O3/c1-16-5-11-24(12-6-16)18-4-3-17(15-19(18)25(27)28)20(26)22-7-2-10-23-13-8-21-9-14-23/h3-4,15-16,21H,2,5-14H2,1H3,(H,22,26)
InChIKeyOBHKYKDDLQMZMT-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.86
Rot. Bonds7

About 4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide

4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide (PubChem CID 119394209) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide
PubChem CID119394209
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide
SMILESCC1CCN(c2ccc(C(=O)NCCCN3CCNCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H31N5O3/c1-16-5-11-24(12-6-16)18-4-3-17(15-19(18)25(27)28)20(26)22-7-2-10-23-13-8-21-9-14-23/h3-4,15-16,21H,2,5-14H2,1H3,(H,22,26)
InChIKeyOBHKYKDDLQMZMT-UHFFFAOYSA-N
XLogP1.86
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.86
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'}

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Related Compounds

3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride
CID 119391857
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
CID 35416343
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55615924
N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119499237
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638705
N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 119998066
4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119393332
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46410589
3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447275
4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 18150905
N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4568202

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide?
The IUPAC name of 4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide (CID 119394209) is 4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide?
The canonical SMILES for 4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide is CC1CCN(c2ccc(C(=O)NCCCN3CCNCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide?
The InChIKey is OBHKYKDDLQMZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-16-5-11-24(12-6-16)18-4-3-17(15-19(18)25(27)28)20(26)22-7-2-10-23-13-8-21-9-14-23/h3-4,15-16,21H,2,5-14H2,1H3,(H,22,26).
What are the key properties of 4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide?
4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide has a molecular weight of 389.50 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide is sourced from PubChem (CID 119394209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).