1-(cyclohexylmethyl)-4-(4-nitrophenyl)piperazine

C17H25N3O2 — CID 2845860

IUPAC1-(cyclohexylmethyl)-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(CC3CCCCC3)CC2)cc1
InChIInChI=1S/C17H25N3O2/c21-20(22)17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15/h6-9,15H,1-5,10-14H2
InChIKeyZNPYASUNUPFMLC-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.30
Rot. Bonds4

About 1-(cyclohexylmethyl)-4-(4-nitrophenyl)piperazine

1-(cyclohexylmethyl)-4-(4-nitrophenyl)piperazine (PubChem CID 2845860) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-4-(4-nitrophenyl)piperazine
PubChem CID2845860
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-(cyclohexylmethyl)-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(CC3CCCCC3)CC2)cc1
InChIInChI=1S/C17H25N3O2/c21-20(22)17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15/h6-9,15H,1-5,10-14H2
InChIKeyZNPYASUNUPFMLC-UHFFFAOYSA-N
XLogP3.30
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-Dimethylamino-4-nitrostilbene
CID 5377793
Piperidine, 1-(4-nitrophenyl)-
CID 81049
1-(4-Nitro-2-(trifluoromethyl)phenyl)-4-(3-(trifluoromethyl)phenyl)piperazine
CID 50925412
1-Benzyl-N-(2-nitrophenyl)piperidin-4-amine
CID 81675
1-(Cyclohexylmethyl)-4-phenylpiperazine
CID 743404
1-(4-Fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 2765094
2-(4-Nitro-phenyl)-1,2,3,4-tetrahydro-isoquinoline
CID 3124727
Mls001183678
CID 4011831
N-benzyl-2-nitro-5-piperazin-1-ylaniline
CID 2771410
1-(3-Methyl-4-nitrophenyl)piperidine
CID 8146215
N,N-Diethyl-4-((4-nitrophenyl)azo)aniline
CID 18186
1,4-Bis(4-nitrophenyl)piperazine
CID 85353

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-(cyclohexylmethyl)-4-(4-nitrophenyl)piperazine (CID 2845860) is 1-(cyclohexylmethyl)-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(cyclohexylmethyl)-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-(cyclohexylmethyl)-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(CC3CCCCC3)CC2)cc1.
What is the InChIKey of 1-(cyclohexylmethyl)-4-(4-nitrophenyl)piperazine?
The InChIKey is ZNPYASUNUPFMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c21-20(22)17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15/h6-9,15H,1-5,10-14H2.
What are the key properties of 1-(cyclohexylmethyl)-4-(4-nitrophenyl)piperazine?
1-(cyclohexylmethyl)-4-(4-nitrophenyl)piperazine has a molecular weight of 303.41 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 2845860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).