3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine

C35H48N2 — CID 167257469

IUPAC3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine
SMILESC=C1CCC(CCc2cc(C3CCN(Cc4ccc(C5CCC5)cc4)CC3)ccc2C(=C)C)C(C)(C)N1
InChIInChI=1S/C35H48N2/c1-25(2)34-18-15-31(23-32(34)14-17-33-16-9-26(3)36-35(33,4)5)30-19-21-37(22-20-30)24-27-10-12-29(13-11-27)28-7-6-8-28/h10-13,15,18,23,28,30,33,36H,1,3,6-9,14,16-17,19-22,24H2,2,4-5H3
InChIKeyKPVWLYKBVVRDMK-UHFFFAOYSA-N
MW496.78 g/mol
LogP8.59
Rot. Bonds8

About 3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine

3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine (PubChem CID 167257469) has the molecular formula C35H48N2 and a molecular weight of 496.78 g/mol. Its IUPAC name is 3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine.

Molecular Properties

Compound Name3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine
PubChem CID167257469
Molecular FormulaC35H48N2
Molecular Weight496.78 g/mol
Exact Mass496.38
IUPAC Name3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine
SMILESC=C1CCC(CCc2cc(C3CCN(Cc4ccc(C5CCC5)cc4)CC3)ccc2C(=C)C)C(C)(C)N1
InChIInChI=1S/C35H48N2/c1-25(2)34-18-15-31(23-32(34)14-17-33-16-9-26(3)36-35(33,4)5)30-19-21-37(22-20-30)24-27-10-12-29(13-11-27)28-7-6-8-28/h10-13,15,18,23,28,30,33,36H,1,3,6-9,14,16-17,19-22,24H2,2,4-5H3
InChIKeyKPVWLYKBVVRDMK-UHFFFAOYSA-N
XLogP8.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.78
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine?
The IUPAC name of 3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine (CID 167257469) is 3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine.
What is the SMILES notation for 3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine?
The canonical SMILES for 3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine is C=C1CCC(CCc2cc(C3CCN(Cc4ccc(C5CCC5)cc4)CC3)ccc2C(=C)C)C(C)(C)N1.
What is the InChIKey of 3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine?
The InChIKey is KPVWLYKBVVRDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2/c1-25(2)34-18-15-31(23-32(34)14-17-33-16-9-26(3)36-35(33,4)5)30-19-21-37(22-20-30)24-27-10-12-29(13-11-27)28-7-6-8-28/h10-13,15,18,23,28,30,33,36H,1,3,6-9,14,16-17,19-22,24H2,2,4-5H3.
What are the key properties of 3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine?
3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine has a molecular weight of 496.78 g/mol, XLogP of 8.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine is sourced from PubChem (CID 167257469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).