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

C21H26N6O — CID 10547681

IUPAC(2S,3S)-N-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(-c2nnnn2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H26N6O/c1-27-21(24-25-26-27)16-10-11-19(28-2)17(13-16)14-23-18-9-6-12-22-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,22-23H,6,9,12,14H2,1-2H3/t18-,20-/m0/s1
InChIKeySREWSRXPXZVLMR-ICSRJNTNSA-N
MW378.48 g/mol
LogP2.47
Rot. Bonds6

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

(2S,3S)-N-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 10547681) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is (2S,3S)-N-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID10547681
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name(2S,3S)-N-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(-c2nnnn2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H26N6O/c1-27-21(24-25-26-27)16-10-11-19(28-2)17(13-16)14-23-18-9-6-12-22-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,22-23H,6,9,12,14H2,1-2H3/t18-,20-/m0/s1
InChIKeySREWSRXPXZVLMR-ICSRJNTNSA-N
XLogP2.47
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine (CID 10547681) is (2S,3S)-N-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine is COc1ccc(-c2nnnn2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is SREWSRXPXZVLMR-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H26N6O/c1-27-21(24-25-26-27)16-10-11-19(28-2)17(13-16)14-23-18-9-6-12-22-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,22-23H,6,9,12,14H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of (2S,3S)-N-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 378.48 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 10547681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).