N-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide

C21H31N5O4 — CID 133293485

IUPACN-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N2CCN(CC(=O)NC3CCCC(C)C3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H31N5O4/c1-15-4-3-5-17(12-15)23-20(27)14-24-8-10-25(11-9-24)18-7-6-16(21(28)22-2)13-19(18)26(29)30/h6-7,13,15,17H,3-5,8-12,14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyBIWFVUDFUFQCJU-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.77
Rot. Bonds6

About N-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide

N-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide (PubChem CID 133293485) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
PubChem CID133293485
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC NameN-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N2CCN(CC(=O)NC3CCCC(C)C3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H31N5O4/c1-15-4-3-5-17(12-15)23-20(27)14-24-8-10-25(11-9-24)18-7-6-16(21(28)22-2)13-19(18)26(29)30/h6-7,13,15,17H,3-5,8-12,14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyBIWFVUDFUFQCJU-UHFFFAOYSA-N
XLogP1.77
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide
CID 133287671
4-[4-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
N-cyclopentyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 17396044
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]benzamide
CID 25337237
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide
CID 25337240
4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30041128
N-(1-ethylpiperidin-4-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30768197
N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide
CID 133315501

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide?
The IUPAC name of N-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide (CID 133293485) is N-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide is CNC(=O)c1ccc(N2CCN(CC(=O)NC3CCCC(C)C3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide?
The InChIKey is BIWFVUDFUFQCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-15-4-3-5-17(12-15)23-20(27)14-24-8-10-25(11-9-24)18-7-6-16(21(28)22-2)13-19(18)26(29)30/h6-7,13,15,17H,3-5,8-12,14H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of N-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide?
N-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide has a molecular weight of 417.51 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 133293485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).