N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide

C18H27N5O3 — CID 133315501

IUPACN-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N2CCN(C3CCCN(C)C3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N5O3/c1-19-18(24)14-5-6-16(17(12-14)23(25)26)22-10-8-21(9-11-22)15-4-3-7-20(2)13-15/h5-6,12,15H,3-4,7-11,13H2,1-2H3,(H,19,24)
InChIKeyBRKXWRJXGALWKB-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.17
Rot. Bonds4

About N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide

N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide (PubChem CID 133315501) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide
PubChem CID133315501
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC NameN-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N2CCN(C3CCCN(C)C3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N5O3/c1-19-18(24)14-5-6-16(17(12-14)23(25)26)22-10-8-21(9-11-22)15-4-3-7-20(2)13-15/h5-6,12,15H,3-4,7-11,13H2,1-2H3,(H,19,24)
InChIKeyBRKXWRJXGALWKB-UHFFFAOYSA-N
XLogP1.17
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
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-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
CID 133389042
N-ethyl-4-[4-(methylcarbamoyl)-2-nitrophenyl]piperazine-1-carboxamide
CID 133367068
N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide
CID 95776951
4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide
CID 133287671
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988740
1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine
CID 133315610
N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide
CID 133279606

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide?
The IUPAC name of N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide (CID 133315501) is N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide is CNC(=O)c1ccc(N2CCN(C3CCCN(C)C3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide?
The InChIKey is BRKXWRJXGALWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-19-18(24)14-5-6-16(17(12-14)23(25)26)22-10-8-21(9-11-22)15-4-3-7-20(2)13-15/h5-6,12,15H,3-4,7-11,13H2,1-2H3,(H,19,24).
What are the key properties of N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide?
N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide has a molecular weight of 361.45 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 133315501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).