(2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride

C22H29ClN2O4 — CID 120791253

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride
SMILESCOc1ccc(CC(NC(=O)[C@@H]2CC[C@H](CN)O2)c2ccccc2)cc1OC.Cl
InChIInChI=1S/C22H28N2O4.ClH/c1-26-19-10-8-15(13-21(19)27-2)12-18(16-6-4-3-5-7-16)24-22(25)20-11-9-17(14-23)28-20;/h3-8,10,13,17-18,20H,9,11-12,14,23H2,1-2H3,(H,24,25);1H/t17-,18?,20+;/m1./s1
InChIKeyGQMQRTGTCGCLFO-MBAPJWDOSA-N
MW420.94 g/mol
LogP3.03
Rot. Bonds8

About (2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120791253) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120791253
Molecular FormulaC22H29ClN2O4
Molecular Weight420.94 g/mol
Exact Mass420.18
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride
SMILESCOc1ccc(CC(NC(=O)[C@@H]2CC[C@H](CN)O2)c2ccccc2)cc1OC.Cl
InChIInChI=1S/C22H28N2O4.ClH/c1-26-19-10-8-15(13-21(19)27-2)12-18(16-6-4-3-5-7-16)24-22(25)20-11-9-17(14-23)28-20;/h3-8,10,13,17-18,20H,9,11-12,14,23H2,1-2H3,(H,24,25);1H/t17-,18?,20+;/m1./s1
InChIKeyGQMQRTGTCGCLFO-MBAPJWDOSA-N
XLogP3.03
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(1,2-diphenylethyl)oxolane-2-carboxamide
CID 120784380
(2S,5R)-5-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120790221
N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]piperidine-4-carboxamide
CID 119312818
N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]piperidine-4-carboxamide;hydrochloride
CID 119312817
(2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride
CID 120795105
3-amino-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]cyclohexane-1-carboxamide
CID 119765075
(2S,5R)-5-(aminomethyl)-N-[2-(2-chlorophenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride
CID 120790575
4-amino-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]butanamide;hydrochloride
CID 119312825
4-amino-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]butanamide
CID 119312826
(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)propyl]oxolane-2-carboxamide;hydrochloride
CID 120784333
(2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120791545
(2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120793755

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride (CID 120791253) is (2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride is COc1ccc(CC(NC(=O)[C@@H]2CC[C@H](CN)O2)c2ccccc2)cc1OC.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is GQMQRTGTCGCLFO-MBAPJWDOSA-N. The full InChI is InChI=1S/C22H28N2O4.ClH/c1-26-19-10-8-15(13-21(19)27-2)12-18(16-6-4-3-5-7-16)24-22(25)20-11-9-17(14-23)28-20;/h3-8,10,13,17-18,20H,9,11-12,14,23H2,1-2H3,(H,24,25);1H/t17-,18?,20+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120791253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).