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

C21H25ClN6O — CID 22880683

IUPAC(2S,3S)-N-[[3-chloro-2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1c(Cl)cc(-n2nnnc2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H25ClN6O/c1-14-25-26-27-28(14)17-11-16(21(29-2)18(22)12-17)13-24-19-9-6-10-23-20(19)15-7-4-3-5-8-15/h3-5,7-8,11-12,19-20,23-24H,6,9-10,13H2,1-2H3/t19-,20-/m0/s1
InChIKeyKFDPYVZZSFKZBM-PMACEKPBSA-N
MW412.93 g/mol
LogP3.22
Rot. Bonds6

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

(2S,3S)-N-[[3-chloro-2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 22880683) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is (2S,3S)-N-[[3-chloro-2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[3-chloro-2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID22880683
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name(2S,3S)-N-[[3-chloro-2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1c(Cl)cc(-n2nnnc2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H25ClN6O/c1-14-25-26-27-28(14)17-11-16(21(29-2)18(22)12-17)13-24-19-9-6-10-23-20(19)15-7-4-3-5-8-15/h3-5,7-8,11-12,19-20,23-24H,6,9-10,13H2,1-2H3/t19-,20-/m0/s1
InChIKeyKFDPYVZZSFKZBM-PMACEKPBSA-N
XLogP3.22
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[3-chloro-2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[3-chloro-2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine (CID 22880683) is (2S,3S)-N-[[3-chloro-2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[3-chloro-2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[3-chloro-2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine is COc1c(Cl)cc(-n2nnnc2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[3-chloro-2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is KFDPYVZZSFKZBM-PMACEKPBSA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-14-25-26-27-28(14)17-11-16(21(29-2)18(22)12-17)13-24-19-9-6-10-23-20(19)15-7-4-3-5-8-15/h3-5,7-8,11-12,19-20,23-24H,6,9-10,13H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-N-[[3-chloro-2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[3-chloro-2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 412.93 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[3-chloro-2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 22880683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).