3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine

C36H54N2O — CID 142021016

IUPAC3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine
SMILESC=C(O)C(C1CCCCC1)N1CCC(c2ccccc2)C1.CN1CCC(CC(C)(C)Cc2ccccc2)CC1
InChIInChI=1S/C19H27NO.C17H27N/c1-15(21)19(17-10-6-3-7-11-17)20-13-12-18(14-20)16-8-4-2-5-9-16;1-17(2,13-15-7-5-4-6-8-15)14-16-9-11-18(3)12-10-16/h2,4-5,8-9,17-19,21H,1,3,6-7,10-14H2;4-8,16H,9-14H2,1-3H3
InChIKeyQJXRZZRQQJMALU-UHFFFAOYSA-N
MW530.84 g/mol
LogP8.48
Rot. Bonds8

About 3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine

3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine (PubChem CID 142021016) has the molecular formula C36H54N2O and a molecular weight of 530.84 g/mol. Its IUPAC name is 3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine.

Molecular Properties

Compound Name3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine
PubChem CID142021016
Molecular FormulaC36H54N2O
Molecular Weight530.84 g/mol
Exact Mass530.42
IUPAC Name3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine
SMILESC=C(O)C(C1CCCCC1)N1CCC(c2ccccc2)C1.CN1CCC(CC(C)(C)Cc2ccccc2)CC1
InChIInChI=1S/C19H27NO.C17H27N/c1-15(21)19(17-10-6-3-7-11-17)20-13-12-18(14-20)16-8-4-2-5-9-16;1-17(2,13-15-7-5-4-6-8-15)14-16-9-11-18(3)12-10-16/h2,4-5,8-9,17-19,21H,1,3,6-7,10-14H2;4-8,16H,9-14H2,1-3H3
InChIKeyQJXRZZRQQJMALU-UHFFFAOYSA-N
XLogP8.48
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine?
The IUPAC name of 3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine (CID 142021016) is 3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine.
What is the SMILES notation for 3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine?
The canonical SMILES for 3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine is C=C(O)C(C1CCCCC1)N1CCC(c2ccccc2)C1.CN1CCC(CC(C)(C)Cc2ccccc2)CC1.
What is the InChIKey of 3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine?
The InChIKey is QJXRZZRQQJMALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO.C17H27N/c1-15(21)19(17-10-6-3-7-11-17)20-13-12-18(14-20)16-8-4-2-5-9-16;1-17(2,13-15-7-5-4-6-8-15)14-16-9-11-18(3)12-10-16/h2,4-5,8-9,17-19,21H,1,3,6-7,10-14H2;4-8,16H,9-14H2,1-3H3.
What are the key properties of 3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine?
3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine has a molecular weight of 530.84 g/mol, XLogP of 8.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine is sourced from PubChem (CID 142021016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).