(2S,3S)-N-[[2-methoxy-5-(1-methylimidazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine

C23H28N4O — CID 11793946

IUPAC(2S,3S)-N-[[2-methoxy-5-(1-methylimidazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(-c2nccn2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C23H28N4O/c1-27-14-13-25-23(27)18-10-11-21(28-2)19(15-18)16-26-20-9-6-12-24-22(20)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-15,20,22,24,26H,6,9,12,16H2,1-2H3/t20-,22-/m0/s1
InChIKeyPTHKZKTYSDDBIQ-UNMCSNQZSA-N
MW376.50 g/mol
LogP3.68
Rot. Bonds6

About (2S,3S)-N-[[2-methoxy-5-(1-methylimidazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[[2-methoxy-5-(1-methylimidazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 11793946) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is (2S,3S)-N-[[2-methoxy-5-(1-methylimidazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2-methoxy-5-(1-methylimidazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID11793946
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name(2S,3S)-N-[[2-methoxy-5-(1-methylimidazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(-c2nccn2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C23H28N4O/c1-27-14-13-25-23(27)18-10-11-21(28-2)19(15-18)16-26-20-9-6-12-24-22(20)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-15,20,22,24,26H,6,9,12,16H2,1-2H3/t20-,22-/m0/s1
InChIKeyPTHKZKTYSDDBIQ-UNMCSNQZSA-N
XLogP3.68
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[2-methoxy-5-(1-methylimidazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[2-methoxy-5-(1-methylimidazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine (CID 11793946) is (2S,3S)-N-[[2-methoxy-5-(1-methylimidazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2-methoxy-5-(1-methylimidazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[2-methoxy-5-(1-methylimidazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine is COc1ccc(-c2nccn2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[2-methoxy-5-(1-methylimidazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is PTHKZKTYSDDBIQ-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H28N4O/c1-27-14-13-25-23(27)18-10-11-21(28-2)19(15-18)16-26-20-9-6-12-24-22(20)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-15,20,22,24,26H,6,9,12,16H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of (2S,3S)-N-[[2-methoxy-5-(1-methylimidazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[2-methoxy-5-(1-methylimidazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 376.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[2-methoxy-5-(1-methylimidazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 11793946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).