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

C23H31ClN2O2 — CID 70199342

IUPAC(2S,3S)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
SMILESCCOc1cc(CN[C@H]2CCCN[C@H]2c2ccccc2)c2c(c1)CC(C)O2.Cl
InChIInChI=1S/C23H30N2O2.ClH/c1-3-26-20-13-18-12-16(2)27-23(18)19(14-20)15-25-21-10-7-11-24-22(21)17-8-5-4-6-9-17;/h4-6,8-9,13-14,16,21-22,24-25H,3,7,10-12,15H2,1-2H3;1H/t16?,21-,22-;/m0./s1
InChIKeyPVBYDJGJORMVQO-KSNQKOBFSA-N
MW402.97 g/mol
LogP4.41
Rot. Bonds6

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

(2S,3S)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine;hydrochloride (PubChem CID 70199342) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is (2S,3S)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
PubChem CID70199342
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name(2S,3S)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
SMILESCCOc1cc(CN[C@H]2CCCN[C@H]2c2ccccc2)c2c(c1)CC(C)O2.Cl
InChIInChI=1S/C23H30N2O2.ClH/c1-3-26-20-13-18-12-16(2)27-23(18)19(14-20)15-25-21-10-7-11-24-22(21)17-8-5-4-6-9-17;/h4-6,8-9,13-14,16,21-22,24-25H,3,7,10-12,15H2,1-2H3;1H/t16?,21-,22-;/m0./s1
InChIKeyPVBYDJGJORMVQO-KSNQKOBFSA-N
XLogP4.41
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-N-[(2-ethoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54131867
(2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
CID 67586192
(2S,3S)-2-phenyl-N-[[5-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride
CID 70203288
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 67291547
(2S,3S)-N-[[2-(ethylamino)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 57158531
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;dihydrochloride
CID 71311950
N-[(2-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 19696661
(2S,3S)-N-[(2,4-dimethoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54042536
N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 18435769
(2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 70200380
(2S,3S)-2-phenyl-N-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-3-amine
CID 70201937
(2R,3S)-N-[(2-chlorophenyl)methyl]-2-phenylpiperidin-3-amine
CID 54529861

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The IUPAC name of (2S,3S)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine;hydrochloride (CID 70199342) is (2S,3S)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for (2S,3S)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The canonical SMILES for (2S,3S)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine;hydrochloride is CCOc1cc(CN[C@H]2CCCN[C@H]2c2ccccc2)c2c(c1)CC(C)O2.Cl.
What is the InChIKey of (2S,3S)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The InChIKey is PVBYDJGJORMVQO-KSNQKOBFSA-N. The full InChI is InChI=1S/C23H30N2O2.ClH/c1-3-26-20-13-18-12-16(2)27-23(18)19(14-20)15-25-21-10-7-11-24-22(21)17-8-5-4-6-9-17;/h4-6,8-9,13-14,16,21-22,24-25H,3,7,10-12,15H2,1-2H3;1H/t16?,21-,22-;/m0./s1.
What are the key properties of (2S,3S)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine;hydrochloride?
(2S,3S)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine;hydrochloride has a molecular weight of 402.97 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 70199342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).