1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one

C29H47N3O — CID 58767818

IUPAC1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one
SMILESCCCCN1CCN(c2ccc(N3CCC(=O)CC3)cc2C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C29H47N3O/c1-5-6-15-30-18-20-32(21-19-30)28-12-11-25(31-16-13-26(33)14-17-31)22-27(28)23-7-9-24(10-8-23)29(2,3)4/h11-12,22-24H,5-10,13-21H2,1-4H3
InChIKeyGZWXWBRIOWUEHZ-UHFFFAOYSA-N
MW453.72 g/mol
LogP6.10
Rot. Bonds6

About 1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one

1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one (PubChem CID 58767818) has the molecular formula C29H47N3O and a molecular weight of 453.72 g/mol. Its IUPAC name is 1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one.

Molecular Properties

Compound Name1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one
PubChem CID58767818
Molecular FormulaC29H47N3O
Molecular Weight453.72 g/mol
Exact Mass453.37
IUPAC Name1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one
SMILESCCCCN1CCN(c2ccc(N3CCC(=O)CC3)cc2C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C29H47N3O/c1-5-6-15-30-18-20-32(21-19-30)28-12-11-25(31-16-13-26(33)14-17-31)22-27(28)23-7-9-24(10-8-23)29(2,3)4/h11-12,22-24H,5-10,13-21H2,1-4H3
InChIKeyGZWXWBRIOWUEHZ-UHFFFAOYSA-N
XLogP6.10
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.72
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one?
The IUPAC name of 1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one (CID 58767818) is 1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one.
What is the SMILES notation for 1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one?
The canonical SMILES for 1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one is CCCCN1CCN(c2ccc(N3CCC(=O)CC3)cc2C2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one?
The InChIKey is GZWXWBRIOWUEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O/c1-5-6-15-30-18-20-32(21-19-30)28-12-11-25(31-16-13-26(33)14-17-31)22-27(28)23-7-9-24(10-8-23)29(2,3)4/h11-12,22-24H,5-10,13-21H2,1-4H3.
What are the key properties of 1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one?
1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one has a molecular weight of 453.72 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one is sourced from PubChem (CID 58767818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).