1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone

C18H25N3O3 — CID 1247704

IUPAC1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C18H25N3O3/c22-18(14-15-6-8-17(9-7-15)21(23)24)20-12-10-19(11-13-20)16-4-2-1-3-5-16/h6-9,16H,1-5,10-14H2
InChIKeyXAQDJOPRYLFPAN-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.61
Rot. Bonds4

About 1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone

1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone (PubChem CID 1247704) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
PubChem CID1247704
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C18H25N3O3/c22-18(14-15-6-8-17(9-7-15)21(23)24)20-12-10-19(11-13-20)16-4-2-1-3-5-16/h6-9,16H,1-5,10-14H2
InChIKeyXAQDJOPRYLFPAN-UHFFFAOYSA-N
XLogP2.61
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.61
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

2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-(4-cyclopentylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110708885
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 126799978
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 134020582
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 73071668
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 119562587
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 107224880
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 62916916
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43390899
1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 55564136

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone (CID 1247704) is 1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone?
The InChIKey is XAQDJOPRYLFPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-18(14-15-6-8-17(9-7-15)21(23)24)20-12-10-19(11-13-20)16-4-2-1-3-5-16/h6-9,16H,1-5,10-14H2.
What are the key properties of 1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone?
1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone has a molecular weight of 331.42 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 1247704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).