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

C23H32Cl2N6O — CID 45259231

IUPAC(2S,3S)-N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCCCc1nnnn1-c1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.Cl.Cl
InChIInChI=1S/C23H30N6O.2ClH/c1-3-8-22-26-27-28-29(22)19-12-13-21(30-2)18(15-19)16-25-20-11-7-14-24-23(20)17-9-5-4-6-10-17;;/h4-6,9-10,12-13,15,20,23-25H,3,7-8,11,14,16H2,1-2H3;2*1H/t20-,23-;;/m0../s1
InChIKeyPYZFNHIPYBWJQP-KBVFCZPLSA-N
MW479.46 g/mol
LogP4.05
Rot. Bonds8

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

(2S,3S)-N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (PubChem CID 45259231) has the molecular formula C23H32Cl2N6O and a molecular weight of 479.46 g/mol. Its IUPAC name is (2S,3S)-N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(2S,3S)-N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
PubChem CID45259231
Molecular FormulaC23H32Cl2N6O
Molecular Weight479.46 g/mol
Exact Mass478.20
IUPAC Name(2S,3S)-N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCCCc1nnnn1-c1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.Cl.Cl
InChIInChI=1S/C23H30N6O.2ClH/c1-3-8-22-26-27-28-29(22)19-12-13-21(30-2)18(15-19)16-25-20-11-7-14-24-23(20)17-9-5-4-6-10-17;;/h4-6,9-10,12-13,15,20,23-25H,3,7-8,11,14,16H2,1-2H3;2*1H/t20-,23-;;/m0../s1
InChIKeyPYZFNHIPYBWJQP-KBVFCZPLSA-N
XLogP4.05
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.05
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-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The IUPAC name of (2S,3S)-N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (CID 45259231) is (2S,3S)-N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.
What is the SMILES notation for (2S,3S)-N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The canonical SMILES for (2S,3S)-N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is CCCc1nnnn1-c1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.Cl.Cl.
What is the InChIKey of (2S,3S)-N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The InChIKey is PYZFNHIPYBWJQP-KBVFCZPLSA-N. The full InChI is InChI=1S/C23H30N6O.2ClH/c1-3-8-22-26-27-28-29(22)19-12-13-21(30-2)18(15-19)16-25-20-11-7-14-24-23(20)17-9-5-4-6-10-17;;/h4-6,9-10,12-13,15,20,23-25H,3,7-8,11,14,16H2,1-2H3;2*1H/t20-,23-;;/m0../s1.
What are the key properties of (2S,3S)-N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
(2S,3S)-N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride has a molecular weight of 479.46 g/mol, XLogP of 4.05, 8 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-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is sourced from PubChem (CID 45259231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).