(2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine

C29H36N2O — CID 67820452

IUPAC(2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine
SMILESCOc1ccc(C(C)(C)C)cc1N[C@@H]1CCCN[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H36N2O/c1-29(2,3)23-17-18-26(32-4)25(20-23)31-24-16-11-19-30-28(24)27(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,17-18,20,24,27-28,30-31H,11,16,19H2,1-4H3/t24-,28+/m1/s1
InChIKeyUXDNKAKDUCQUQH-YWEHKCAJSA-N
MW428.62 g/mol
LogP6.36
Rot. Bonds6

About (2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine

(2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine (PubChem CID 67820452) has the molecular formula C29H36N2O and a molecular weight of 428.62 g/mol. Its IUPAC name is (2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine.

Molecular Properties

Compound Name(2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine
PubChem CID67820452
Molecular FormulaC29H36N2O
Molecular Weight428.62 g/mol
Exact Mass428.28
IUPAC Name(2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine
SMILESCOc1ccc(C(C)(C)C)cc1N[C@@H]1CCCN[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H36N2O/c1-29(2,3)23-17-18-26(32-4)25(20-23)31-24-16-11-19-30-28(24)27(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,17-18,20,24,27-28,30-31H,11,16,19H2,1-4H3/t24-,28+/m1/s1
InChIKeyUXDNKAKDUCQUQH-YWEHKCAJSA-N
XLogP6.36
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine?
The IUPAC name of (2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine (CID 67820452) is (2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine.
What is the SMILES notation for (2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine?
The canonical SMILES for (2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine is COc1ccc(C(C)(C)C)cc1N[C@@H]1CCCN[C@@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine?
The InChIKey is UXDNKAKDUCQUQH-YWEHKCAJSA-N. The full InChI is InChI=1S/C29H36N2O/c1-29(2,3)23-17-18-26(32-4)25(20-23)31-24-16-11-19-30-28(24)27(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,17-18,20,24,27-28,30-31H,11,16,19H2,1-4H3/t24-,28+/m1/s1.
What are the key properties of (2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine?
(2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine has a molecular weight of 428.62 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine is sourced from PubChem (CID 67820452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).