[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone

C18H25N3O3 — CID 787175

IUPAC[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCC1CCC(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C18H25N3O3/c1-14-2-6-16(7-3-14)19-10-12-20(13-11-19)18(22)15-4-8-17(9-5-15)21(23)24/h4-5,8-9,14,16H,2-3,6-7,10-13H2,1H3
InChIKeyPTGGZJGVOHWIJH-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.93
Rot. Bonds3

About [4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone

[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 787175) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is [4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID787175
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCC1CCC(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C18H25N3O3/c1-14-2-6-16(7-3-14)19-10-12-20(13-11-19)18(22)15-4-8-17(9-5-15)21(23)24/h4-5,8-9,14,16H,2-3,6-7,10-13H2,1H3
InChIKeyPTGGZJGVOHWIJH-UHFFFAOYSA-N
XLogP2.93
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.93
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

[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
1-(4-methylcyclohexyl)-4-(4-nitrophenyl)piperazine
CID 2846428
[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 121053475
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
[4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 142654850
1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 882791
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate
CID 86853723
ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone
CID 162359993
(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione
CID 970437

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone (CID 787175) is [4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone is CC1CCC(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1.
What is the InChIKey of [4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is PTGGZJGVOHWIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-14-2-6-16(7-3-14)19-10-12-20(13-11-19)18(22)15-4-8-17(9-5-15)21(23)24/h4-5,8-9,14,16H,2-3,6-7,10-13H2,1H3.
What are the key properties of [4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 331.42 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 787175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).