1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one

C29H46N2O — CID 150075303

IUPAC1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one
SMILESCCC(=O)C1CCCCC1N1CCN(c2ccccc2C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C29H46N2O/c1-5-28(32)25-11-7-9-13-27(25)31-20-18-30(19-21-31)26-12-8-6-10-24(26)22-14-16-23(17-15-22)29(2,3)4/h6,8,10,12,22-23,25,27H,5,7,9,11,13-21H2,1-4H3
InChIKeyDQDGDSNOOZZRIE-UHFFFAOYSA-N
MW438.70 g/mol
LogP6.67
Rot. Bonds5

About 1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one

1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one (PubChem CID 150075303) has the molecular formula C29H46N2O and a molecular weight of 438.70 g/mol. Its IUPAC name is 1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one
PubChem CID150075303
Molecular FormulaC29H46N2O
Molecular Weight438.70 g/mol
Exact Mass438.36
IUPAC Name1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one
SMILESCCC(=O)C1CCCCC1N1CCN(c2ccccc2C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C29H46N2O/c1-5-28(32)25-11-7-9-13-27(25)31-20-18-30(19-21-31)26-12-8-6-10-24(26)22-14-16-23(17-15-22)29(2,3)4/h6,8,10,12,22-23,25,27H,5,7,9,11,13-21H2,1-4H3
InChIKeyDQDGDSNOOZZRIE-UHFFFAOYSA-N
XLogP6.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one with MolForge

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Related Compounds

1-Methyl-2-[4-(10-piperidin-1-yldecyl)phenyl]quinolin-4-one
CID 168276812
3-Phenyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2915389
2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]benzonitrile
CID 71682963
N-[(1S)-1-phenylethyl]-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide
CID 134145903
N-benzyl-6-[(2S)-2-methyl-4-(2-phenylphenyl)piperazin-1-yl]hexanamide
CID 134151729
N-[(1R)-1-phenylethyl]-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide
CID 134155476
N-benzyl-6-[(2R)-2-methyl-4-(2-phenylphenyl)piperazin-1-yl]hexanamide
CID 134155645
1-{4-[4-(4-Tert-butylcyclohexyl)-1-piperazinyl]phenyl}ethanone
CID 2846303
[4-(2-methylphenyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 122534294
2-(4-Phenylpiperazin-1-yl)bicyclo(3.3.1)nonan-9-one
CID 20145
1-(Cyclohexylcarbonyl)-4-(2-methylphenyl)piperazine
CID 2243436
4-(2,3-Dimethylphenyl)piperazinyl cyclohexyl ketone
CID 1358513

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one?
The IUPAC name of 1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one (CID 150075303) is 1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one.
What is the SMILES notation for 1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one?
The canonical SMILES for 1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one is CCC(=O)C1CCCCC1N1CCN(c2ccccc2C2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one?
The InChIKey is DQDGDSNOOZZRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O/c1-5-28(32)25-11-7-9-13-27(25)31-20-18-30(19-21-31)26-12-8-6-10-24(26)22-14-16-23(17-15-22)29(2,3)4/h6,8,10,12,22-23,25,27H,5,7,9,11,13-21H2,1-4H3.
What are the key properties of 1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one?
1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one has a molecular weight of 438.70 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]cyclohexyl]propan-1-one is sourced from PubChem (CID 150075303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).