4-(2-ethylbutyl)-1-[2-[1-(3-ethyl-4-methylphenyl)piperidin-4-yl]ethyl]piperidine

C27H46N2 — CID 155583112

IUPAC4-(2-ethylbutyl)-1-[2-[1-(3-ethyl-4-methylphenyl)piperidin-4-yl]ethyl]piperidine
SMILESCCc1cc(N2CCC(CCN3CCC(CC(CC)CC)CC3)CC2)ccc1C
InChIInChI=1S/C27H46N2/c1-5-23(6-2)20-25-11-16-28(17-12-25)15-10-24-13-18-29(19-14-24)27-9-8-22(4)26(7-3)21-27/h8-9,21,23-25H,5-7,10-20H2,1-4H3
InChIKeyUCOREMUBFYPXIX-UHFFFAOYSA-N
MW398.68 g/mol
LogP6.70
Rot. Bonds9

About 4-(2-ethylbutyl)-1-[2-[1-(3-ethyl-4-methylphenyl)piperidin-4-yl]ethyl]piperidine

4-(2-ethylbutyl)-1-[2-[1-(3-ethyl-4-methylphenyl)piperidin-4-yl]ethyl]piperidine (PubChem CID 155583112) has the molecular formula C27H46N2 and a molecular weight of 398.68 g/mol. Its IUPAC name is 4-(2-ethylbutyl)-1-[2-[1-(3-ethyl-4-methylphenyl)piperidin-4-yl]ethyl]piperidine.

Molecular Properties

Compound Name4-(2-ethylbutyl)-1-[2-[1-(3-ethyl-4-methylphenyl)piperidin-4-yl]ethyl]piperidine
PubChem CID155583112
Molecular FormulaC27H46N2
Molecular Weight398.68 g/mol
Exact Mass398.37
IUPAC Name4-(2-ethylbutyl)-1-[2-[1-(3-ethyl-4-methylphenyl)piperidin-4-yl]ethyl]piperidine
SMILESCCc1cc(N2CCC(CCN3CCC(CC(CC)CC)CC3)CC2)ccc1C
InChIInChI=1S/C27H46N2/c1-5-23(6-2)20-25-11-16-28(17-12-25)15-10-24-13-18-29(19-14-24)27-9-8-22(4)26(7-3)21-27/h8-9,21,23-25H,5-7,10-20H2,1-4H3
InChIKeyUCOREMUBFYPXIX-UHFFFAOYSA-N
XLogP6.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethyl-4-methylphenyl)-4-methylpiperazine
CID 142939329
4-[2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]ethyl]cyclohexan-1-amine
CID 68811439
1-[2-methyl-4-(4-propylpiperidin-1-yl)phenyl]butan-2-amine
CID 63793962
2,6-dimethyl-4-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine
CID 133338629
1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 161300230
1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane
CID 162613283
2-[1-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol
CID 71166795
1-(2-cyclohexylethyl)-4-(3-methylphenyl)piperazine
CID 173113720
2-[1-(4-ethylphenyl)piperidin-4-yl]ethanamine
CID 82289871
2-[1-(3-amino-4-methylphenyl)piperidin-4-yl]acetamide
CID 62912486
1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine
CID 103498686
2-methyl-4-(4-propylazepan-1-yl)benzonitrile
CID 81282500

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutyl)-1-[2-[1-(3-ethyl-4-methylphenyl)piperidin-4-yl]ethyl]piperidine?
The IUPAC name of 4-(2-ethylbutyl)-1-[2-[1-(3-ethyl-4-methylphenyl)piperidin-4-yl]ethyl]piperidine (CID 155583112) is 4-(2-ethylbutyl)-1-[2-[1-(3-ethyl-4-methylphenyl)piperidin-4-yl]ethyl]piperidine.
What is the SMILES notation for 4-(2-ethylbutyl)-1-[2-[1-(3-ethyl-4-methylphenyl)piperidin-4-yl]ethyl]piperidine?
The canonical SMILES for 4-(2-ethylbutyl)-1-[2-[1-(3-ethyl-4-methylphenyl)piperidin-4-yl]ethyl]piperidine is CCc1cc(N2CCC(CCN3CCC(CC(CC)CC)CC3)CC2)ccc1C.
What is the InChIKey of 4-(2-ethylbutyl)-1-[2-[1-(3-ethyl-4-methylphenyl)piperidin-4-yl]ethyl]piperidine?
The InChIKey is UCOREMUBFYPXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2/c1-5-23(6-2)20-25-11-16-28(17-12-25)15-10-24-13-18-29(19-14-24)27-9-8-22(4)26(7-3)21-27/h8-9,21,23-25H,5-7,10-20H2,1-4H3.
What are the key properties of 4-(2-ethylbutyl)-1-[2-[1-(3-ethyl-4-methylphenyl)piperidin-4-yl]ethyl]piperidine?
4-(2-ethylbutyl)-1-[2-[1-(3-ethyl-4-methylphenyl)piperidin-4-yl]ethyl]piperidine has a molecular weight of 398.68 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutyl)-1-[2-[1-(3-ethyl-4-methylphenyl)piperidin-4-yl]ethyl]piperidine is sourced from PubChem (CID 155583112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).