1-but-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine

C28H45NO — CID 134486601

IUPAC1-but-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine
SMILESC=CCCN1C(C)(C)CC(c2ccc(C3CCC(OCCC)CC3)cc2)CC1(C)C
InChIInChI=1S/C28H45NO/c1-7-9-18-29-27(3,4)20-25(21-28(29,5)6)24-12-10-22(11-13-24)23-14-16-26(17-15-23)30-19-8-2/h7,10-13,23,25-26H,1,8-9,14-21H2,2-6H3
InChIKeyHFRXITCNGUDFCN-UHFFFAOYSA-N
MW411.67 g/mol
LogP7.45
Rot. Bonds8

About 1-but-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine

1-but-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine (PubChem CID 134486601) has the molecular formula C28H45NO and a molecular weight of 411.67 g/mol. Its IUPAC name is 1-but-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine.

Molecular Properties

Compound Name1-but-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine
PubChem CID134486601
Molecular FormulaC28H45NO
Molecular Weight411.67 g/mol
Exact Mass411.35
IUPAC Name1-but-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine
SMILESC=CCCN1C(C)(C)CC(c2ccc(C3CCC(OCCC)CC3)cc2)CC1(C)C
InChIInChI=1S/C28H45NO/c1-7-9-18-29-27(3,4)20-25(21-28(29,5)6)24-12-10-22(11-13-24)23-14-16-26(17-15-23)30-19-8-2/h7,10-13,23,25-26H,1,8-9,14-21H2,2-6H3
InChIKeyHFRXITCNGUDFCN-UHFFFAOYSA-N
XLogP7.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Fenpropimorph
CID 93365
Amorolfine
CID 54260
4-(3-(4-(1,1-Dimethylethyl)phenyl)-2-methylpropyl)-2,6-dimethylmorpholine
CID 91695
(S)-cis-fenpropimorph
CID 11833620
4-Propyl-1-[3-(phenylpropoxy)propyl]piperidine
CID 44563683
4-Butyl-1-[3-(phenylpropoxy)propyl]piperidine
CID 44563684
4-Benzyl-1-[3-phenylpropoxy)propyl]piperidine
CID 44563685
US11214540, Example 1
CID 155139233
2-[3-(3-Phenylpropoxy)propyl]decahydroisoquinoline
CID 44563686
trans-(1R,2R)-2-[4-(4-methylphenyl)piperidin-1-yl]cyclohexan-1-ol
CID 56678898
(1S)-1-cyclohexyl-3-[(3R,4R)-3,4-dimethyl-4-phenylpiperidin-1-yl]propan-1-ol
CID 118711887
1-(2-(2-isopropyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl)piperidine hydrochloride
CID 16192588

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine?
The IUPAC name of 1-but-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine (CID 134486601) is 1-but-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine.
What is the SMILES notation for 1-but-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine?
The canonical SMILES for 1-but-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine is C=CCCN1C(C)(C)CC(c2ccc(C3CCC(OCCC)CC3)cc2)CC1(C)C.
What is the InChIKey of 1-but-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine?
The InChIKey is HFRXITCNGUDFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO/c1-7-9-18-29-27(3,4)20-25(21-28(29,5)6)24-12-10-22(11-13-24)23-14-16-26(17-15-23)30-19-8-2/h7,10-13,23,25-26H,1,8-9,14-21H2,2-6H3.
What are the key properties of 1-but-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine?
1-but-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine has a molecular weight of 411.67 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine is sourced from PubChem (CID 134486601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).