1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine

C29H47N3 — CID 23142680

IUPAC1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine
SMILESCCCCN1CCN(c2ccc(N3CCCCC3)cc2C2=CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C29H47N3/c1-5-6-16-30-19-21-32(22-20-30)28-15-14-26(31-17-8-7-9-18-31)23-27(28)24-10-12-25(13-11-24)29(2,3)4/h10,14-15,23,25H,5-9,11-13,16-22H2,1-4H3
InChIKeySNDCTLXHMMLURT-UHFFFAOYSA-N
MW437.72 g/mol
LogP6.83
Rot. Bonds6

About 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine

1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine (PubChem CID 23142680) has the molecular formula C29H47N3 and a molecular weight of 437.72 g/mol. Its IUPAC name is 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine.

Molecular Properties

Compound Name1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine
PubChem CID23142680
Molecular FormulaC29H47N3
Molecular Weight437.72 g/mol
Exact Mass437.38
IUPAC Name1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine
SMILESCCCCN1CCN(c2ccc(N3CCCCC3)cc2C2=CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C29H47N3/c1-5-6-16-30-19-21-32(22-20-30)28-15-14-26(31-17-8-7-9-18-31)23-27(28)24-10-12-25(13-11-24)29(2,3)4/h10,14-15,23,25H,5-9,11-13,16-22H2,1-4H3
InChIKeySNDCTLXHMMLURT-UHFFFAOYSA-N
XLogP6.83
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.72
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)phenyl]piperazine
CID 23141887
N-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine
CID 58767851
1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride
CID 23141815
1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride
CID 69294772
5-(4-tert-butylcyclohexen-1-yl)-6-(4-butylpiperazin-1-yl)-2-methyl-1,3-benzothiazole;dihydrochloride
CID 68976355
1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine
CID 58767695
1-[2-(4-tert-butylcyclohexyl)-4-piperidin-1-ylphenyl]-4-propylpiperazine
CID 23141926
1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one
CID 58767818
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride
CID 23142251
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine
CID 23142252
1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride
CID 68977142
1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-methoxy-4-piperidin-1-ylphenyl]piperazine
CID 23141719

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine?
The IUPAC name of 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine (CID 23142680) is 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine.
What is the SMILES notation for 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine?
The canonical SMILES for 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine is CCCCN1CCN(c2ccc(N3CCCCC3)cc2C2=CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine?
The InChIKey is SNDCTLXHMMLURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3/c1-5-6-16-30-19-21-32(22-20-30)28-15-14-26(31-17-8-7-9-18-31)23-27(28)24-10-12-25(13-11-24)29(2,3)4/h10,14-15,23,25H,5-9,11-13,16-22H2,1-4H3.
What are the key properties of 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine?
1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine has a molecular weight of 437.72 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine is sourced from PubChem (CID 23142680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).