1-(furan-3-ylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine

C31H45N3O2 — CID 23142971

IUPAC1-(furan-3-ylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine
SMILESCOC1CCN(c2ccc(N3CCN(Cc4ccoc4)CC3)c(C3=CC(C)(C)CC(C)(C)C3)c2)CC1
InChIInChI=1S/C31H45N3O2/c1-30(2)19-25(20-31(3,4)23-30)28-18-26(33-11-8-27(35-5)9-12-33)6-7-29(28)34-15-13-32(14-16-34)21-24-10-17-36-22-24/h6-7,10,17-19,22,27H,8-9,11-16,20-21,23H2,1-5H3
InChIKeyNVVLCHZNLCHHBH-UHFFFAOYSA-N
MW491.72 g/mol
LogP6.45
Rot. Bonds6

About 1-(furan-3-ylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine

1-(furan-3-ylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine (PubChem CID 23142971) has the molecular formula C31H45N3O2 and a molecular weight of 491.72 g/mol. Its IUPAC name is 1-(furan-3-ylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-(furan-3-ylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine
PubChem CID23142971
Molecular FormulaC31H45N3O2
Molecular Weight491.72 g/mol
Exact Mass491.35
IUPAC Name1-(furan-3-ylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine
SMILESCOC1CCN(c2ccc(N3CCN(Cc4ccoc4)CC3)c(C3=CC(C)(C)CC(C)(C)C3)c2)CC1
InChIInChI=1S/C31H45N3O2/c1-30(2)19-25(20-31(3,4)23-30)28-18-26(33-11-8-27(35-5)9-12-33)6-7-29(28)34-15-13-32(14-16-34)21-24-10-17-36-22-24/h6-7,10,17-19,22,27H,8-9,11-16,20-21,23H2,1-5H3
InChIKeyNVVLCHZNLCHHBH-UHFFFAOYSA-N
XLogP6.45
TPSA32.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride
CID 23142866
1-(furan-3-ylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine
CID 69217199
4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine
CID 23142555
1-(cyclopropylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]oct-6-en-6-ylphenyl]piperazine;hydrochloride
CID 23142641
1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride
CID 23142978
1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine
CID 23141593
1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride
CID 23142367
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride
CID 23141550
1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine
CID 23142848
1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine
CID 23142123
1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
CID 23141658
1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride
CID 23142086

Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-ylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine?
The IUPAC name of 1-(furan-3-ylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine (CID 23142971) is 1-(furan-3-ylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine.
What is the SMILES notation for 1-(furan-3-ylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine?
The canonical SMILES for 1-(furan-3-ylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine is COC1CCN(c2ccc(N3CCN(Cc4ccoc4)CC3)c(C3=CC(C)(C)CC(C)(C)C3)c2)CC1.
What is the InChIKey of 1-(furan-3-ylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine?
The InChIKey is NVVLCHZNLCHHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O2/c1-30(2)19-25(20-31(3,4)23-30)28-18-26(33-11-8-27(35-5)9-12-33)6-7-29(28)34-15-13-32(14-16-34)21-24-10-17-36-22-24/h6-7,10,17-19,22,27H,8-9,11-16,20-21,23H2,1-5H3.
What are the key properties of 1-(furan-3-ylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine?
1-(furan-3-ylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine has a molecular weight of 491.72 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-ylmethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine is sourced from PubChem (CID 23142971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).