(2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride

C23H31ClN2O2 — CID 67586192

IUPAC(2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
SMILESCCOc1cc2c(c(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c1)OC(C)C2.Cl
InChIInChI=1S/C23H30N2O2.ClH/c1-3-26-21-14-19-12-16(2)27-23(19)20(15-21)13-18-10-7-11-25(24)22(18)17-8-5-4-6-9-17;/h4-6,8-9,14-16,18,22H,3,7,10-13,24H2,1-2H3;1H/t16?,18-,22+;/m0./s1
InChIKeyJJRXMFQYBSBXFW-KXOBPSOWSA-N
MW402.97 g/mol
LogP4.70
Rot. Bonds5

About (2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride

(2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride (PubChem CID 67586192) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is (2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
PubChem CID67586192
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name(2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
SMILESCCOc1cc2c(c(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c1)OC(C)C2.Cl
InChIInChI=1S/C23H30N2O2.ClH/c1-3-26-21-14-19-12-16(2)27-23(19)20(15-21)13-18-10-7-11-25(24)22(18)17-8-5-4-6-9-17;/h4-6,8-9,14-16,18,22H,3,7,10-13,24H2,1-2H3;1H/t16?,18-,22+;/m0./s1
InChIKeyJJRXMFQYBSBXFW-KXOBPSOWSA-N
XLogP4.70
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The IUPAC name of (2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride (CID 67586192) is (2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride.
What is the SMILES notation for (2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The canonical SMILES for (2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride is CCOc1cc2c(c(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c1)OC(C)C2.Cl.
What is the InChIKey of (2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The InChIKey is JJRXMFQYBSBXFW-KXOBPSOWSA-N. The full InChI is InChI=1S/C23H30N2O2.ClH/c1-3-26-21-14-19-12-16(2)27-23(19)20(15-21)13-18-10-7-11-25(24)22(18)17-8-5-4-6-9-17;/h4-6,8-9,14-16,18,22H,3,7,10-13,24H2,1-2H3;1H/t16?,18-,22+;/m0./s1.
What are the key properties of (2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
(2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride has a molecular weight of 402.97 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride is sourced from PubChem (CID 67586192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).