1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine

C17H26N4O2 — CID 133339662

IUPAC1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
SMILESCc1cc(N2CCN(C3CCC(C)CC3)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O2/c1-13-3-5-15(6-4-13)19-7-9-20(10-8-19)17-11-14(2)16(12-18-17)21(22)23/h11-13,15H,3-10H2,1-2H3
InChIKeyGHAJNWLSGMKCMH-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.00
Rot. Bonds3

About 1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine

1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine (PubChem CID 133339662) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
PubChem CID133339662
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
SMILESCc1cc(N2CCN(C3CCC(C)CC3)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O2/c1-13-3-5-15(6-4-13)19-7-9-20(10-8-19)17-11-14(2)16(12-18-17)21(22)23/h11-13,15H,3-10H2,1-2H3
InChIKeyGHAJNWLSGMKCMH-UHFFFAOYSA-N
XLogP3.00
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine (CID 133339662) is 1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine is Cc1cc(N2CCN(C3CCC(C)CC3)CC2)ncc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine?
The InChIKey is GHAJNWLSGMKCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-13-3-5-15(6-4-13)19-7-9-20(10-8-19)17-11-14(2)16(12-18-17)21(22)23/h11-13,15H,3-10H2,1-2H3.
What are the key properties of 1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine?
1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine has a molecular weight of 318.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 133339662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).