(2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine

C38H45N — CID 59628977

IUPAC(2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine
SMILESCc1ccc(C(C)(C)c2ccc(C(c3ccc(C(C)(C)c4ccc(C)cc4)cc3)[C@@H]3CCCCN3)cc2)cc1
InChIInChI=1S/C38H45N/c1-27-10-18-31(19-11-27)37(3,4)33-22-14-29(15-23-33)36(35-9-7-8-26-39-35)30-16-24-34(25-17-30)38(5,6)32-20-12-28(2)13-21-32/h10-25,35-36,39H,7-9,26H2,1-6H3/t35-/m0/s1
InChIKeyUZVVPYKGCQPEDR-DHUJRADRSA-N
MW515.79 g/mol
LogP9.23
Rot. Bonds7

About (2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine

(2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine (PubChem CID 59628977) has the molecular formula C38H45N and a molecular weight of 515.79 g/mol. Its IUPAC name is (2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine.

Molecular Properties

Compound Name(2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine
PubChem CID59628977
Molecular FormulaC38H45N
Molecular Weight515.79 g/mol
Exact Mass515.36
IUPAC Name(2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine
SMILESCc1ccc(C(C)(C)c2ccc(C(c3ccc(C(C)(C)c4ccc(C)cc4)cc3)[C@@H]3CCCCN3)cc2)cc1
InChIInChI=1S/C38H45N/c1-27-10-18-31(19-11-27)37(3,4)33-22-14-29(15-23-33)36(35-9-7-8-26-39-35)30-16-24-34(25-17-30)38(5,6)32-20-12-28(2)13-21-32/h10-25,35-36,39H,7-9,26H2,1-6H3/t35-/m0/s1
InChIKeyUZVVPYKGCQPEDR-DHUJRADRSA-N
XLogP9.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.79
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]pyrrolidine
CID 59629015
(2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine
CID 59628644
(2R)-2-[bis(4-propan-2-ylphenyl)methyl]piperidine
CID 59628791
(S)-(4-methylphenyl)-[(2R)-pyrrolidin-2-yl]methanol
CID 39238470
ethane;(4-methylphenyl)-pyrrolidin-2-ylmethanol
CID 142507494
(2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine
CID 59628646
(S)-(4-tert-butylphenyl)-[(2R)-pyrrolidin-2-yl]methanol;hydrochloride
CID 135313112
(2S)-2-(4-tert-butylphenyl)-2-[(2R)-piperidin-2-yl]acetamide
CID 10540299
(2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine
CID 59628805
methyl (2R)-2-(4-tert-butylphenyl)-2-[(2R)-piperidin-2-yl]acetate
CID 52943877
2-[fluoro-(4-methylphenyl)methyl]azetidine
CID 105438220
2-[1-[4-(trifluoromethyl)phenoxy]ethyl]piperidine
CID 117051326

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine?
The IUPAC name of (2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine (CID 59628977) is (2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine.
What is the SMILES notation for (2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine?
The canonical SMILES for (2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine is Cc1ccc(C(C)(C)c2ccc(C(c3ccc(C(C)(C)c4ccc(C)cc4)cc3)[C@@H]3CCCCN3)cc2)cc1.
What is the InChIKey of (2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine?
The InChIKey is UZVVPYKGCQPEDR-DHUJRADRSA-N. The full InChI is InChI=1S/C38H45N/c1-27-10-18-31(19-11-27)37(3,4)33-22-14-29(15-23-33)36(35-9-7-8-26-39-35)30-16-24-34(25-17-30)38(5,6)32-20-12-28(2)13-21-32/h10-25,35-36,39H,7-9,26H2,1-6H3/t35-/m0/s1.
What are the key properties of (2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine?
(2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine has a molecular weight of 515.79 g/mol, XLogP of 9.23, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine is sourced from PubChem (CID 59628977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).