(3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid

C28H32N2O5 — CID 71457997

IUPAC(3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid
SMILESCOc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C26H30N2O.C2H2O4/c1-29-24-15-12-20(13-16-24)18-27-23-14-17-25(28-19-23)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22;3-1(4)2(5)6/h2-13,15-16,23,25-28H,14,17-19H2,1H3;(H,3,4)(H,5,6)/t23-,25-;/m1./s1
InChIKeyDAGLLGNBEUPRHQ-ZHEQYFEDSA-N
MW476.57 g/mol
LogP3.89
Rot. Bonds7

About (3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid

(3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid (PubChem CID 71457997) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid.

Molecular Properties

Compound Name(3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid
PubChem CID71457997
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid
SMILESCOc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C26H30N2O.C2H2O4/c1-29-24-15-12-20(13-16-24)18-27-23-14-17-25(28-19-23)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22;3-1(4)2(5)6/h2-13,15-16,23,25-28H,14,17-19H2,1H3;(H,3,4)(H,5,6)/t23-,25-;/m1./s1
InChIKeyDAGLLGNBEUPRHQ-ZHEQYFEDSA-N
XLogP3.89
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid?
The IUPAC name of (3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid (CID 71457997) is (3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid.
What is the SMILES notation for (3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid?
The canonical SMILES for (3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid is COc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of (3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid?
The InChIKey is DAGLLGNBEUPRHQ-ZHEQYFEDSA-N. The full InChI is InChI=1S/C26H30N2O.C2H2O4/c1-29-24-15-12-20(13-16-24)18-27-23-14-17-25(28-19-23)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22;3-1(4)2(5)6/h2-13,15-16,23,25-28H,14,17-19H2,1H3;(H,3,4)(H,5,6)/t23-,25-;/m1./s1.
What are the key properties of (3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid?
(3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid has a molecular weight of 476.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid is sourced from PubChem (CID 71457997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).