1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine

C18H27N3O2 — CID 882791

IUPAC1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine
SMILESCC1CCC(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C18H27N3O2/c1-15-2-6-17(7-3-15)20-12-10-19(11-13-20)14-16-4-8-18(9-5-16)21(22)23/h4-5,8-9,15,17H,2-3,6-7,10-14H2,1H3
InChIKeyAIZNLBWKRNFNJD-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.29
Rot. Bonds4

About 1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine

1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 882791) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine
PubChem CID882791
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine
SMILESCC1CCC(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C18H27N3O2/c1-15-2-6-17(7-3-15)20-12-10-19(11-13-20)14-16-4-8-18(9-5-16)21(22)23/h4-5,8-9,15,17H,2-3,6-7,10-14H2,1H3
InChIKeyAIZNLBWKRNFNJD-UHFFFAOYSA-N
XLogP3.29
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-(4-methylcyclohexyl)-4-(4-nitrophenyl)piperazine
CID 2846428
bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid
CID 134264054
1-[(4-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 17385190
[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 787175
1-[(4-fluorophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 90483762
1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine
CID 1317592
N-methyl-1-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922494
N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 63848229
1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 787263
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 36527467
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 741023

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine (CID 882791) is 1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine is CC1CCC(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)CC1.
What is the InChIKey of 1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is AIZNLBWKRNFNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-15-2-6-17(7-3-15)20-12-10-19(11-13-20)14-16-4-8-18(9-5-16)21(22)23/h4-5,8-9,15,17H,2-3,6-7,10-14H2,1H3.
What are the key properties of 1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine?
1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 317.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 882791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).