4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide

C15H22N4O3 — CID 35869005

IUPAC4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O3/c1-11(2)16-15(20)12-4-5-13(14(10-12)19(21)22)18-8-6-17(3)7-9-18/h4-5,10-11H,6-9H2,1-3H3,(H,16,20)
InChIKeyWZAFNTXDEUDYKY-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.48
Rot. Bonds4

About 4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide

4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide (PubChem CID 35869005) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
PubChem CID35869005
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O3/c1-11(2)16-15(20)12-4-5-13(14(10-12)19(21)22)18-8-6-17(3)7-9-18/h4-5,10-11H,6-9H2,1-3H3,(H,16,20)
InChIKeyWZAFNTXDEUDYKY-UHFFFAOYSA-N
XLogP1.48
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
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

3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 25335791
4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133354982
4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 35919851
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133272250
(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122051881
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide
CID 133273082
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30041128

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide (CID 35869005) is 4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is WZAFNTXDEUDYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-11(2)16-15(20)12-4-5-13(14(10-12)19(21)22)18-8-6-17(3)7-9-18/h4-5,10-11H,6-9H2,1-3H3,(H,16,20).
What are the key properties of 4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide?
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 306.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 35869005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).