1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol

C25H33N3O3 — CID 11441641

IUPAC1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol
SMILESCN1CCN(CC(c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C2(O)CCCCC2)CC1
InChIInChI=1S/C25H33N3O3/c1-26-14-16-27(17-15-26)19-24(25(29)12-3-2-4-13-25)21-10-8-20(9-11-21)22-6-5-7-23(18-22)28(30)31/h5-11,18,24,29H,2-4,12-17,19H2,1H3
InChIKeyAIIOFBPCJNWQMW-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.29
Rot. Bonds6

About 1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol

1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol (PubChem CID 11441641) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol
PubChem CID11441641
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol
SMILESCN1CCN(CC(c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C2(O)CCCCC2)CC1
InChIInChI=1S/C25H33N3O3/c1-26-14-16-27(17-15-26)19-24(25(29)12-3-2-4-13-25)21-10-8-20(9-11-21)22-6-5-7-23(18-22)28(30)31/h5-11,18,24,29H,2-4,12-17,19H2,1H3
InChIKeyAIIOFBPCJNWQMW-UHFFFAOYSA-N
XLogP4.29
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
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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Related Compounds

1,3-bis[1-[4-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
CID 69020924
1-[(1R)-1-(5-chlorothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
CID 68855417
1-[1-[3-(3,4-dichlorophenyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 16660339
tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68854042
4-methyl-1-[1-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
CID 143036918
4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine
CID 70457279
2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide
CID 15176318
1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
CID 2993253
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
CID 62316930
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid
CID 82039214

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol (CID 11441641) is 1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol is CN1CCN(CC(c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C2(O)CCCCC2)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol?
The InChIKey is AIIOFBPCJNWQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-26-14-16-27(17-15-26)19-24(25(29)12-3-2-4-13-25)21-10-8-20(9-11-21)22-6-5-7-23(18-22)28(30)31/h5-11,18,24,29H,2-4,12-17,19H2,1H3.
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol?
1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol has a molecular weight of 423.56 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 11441641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).