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

C23H31ClN2O4 — CID 120790221

IUPAC(2S,5R)-5-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCOc1ccc(C(Cc2ccccc2C)NC(=O)[C@@H]2CC[C@H](CN)O2)cc1OC.Cl
InChIInChI=1S/C23H30N2O4.ClH/c1-15-6-4-5-7-16(15)12-19(17-8-10-20(27-2)22(13-17)28-3)25-23(26)21-11-9-18(14-24)29-21;/h4-8,10,13,18-19,21H,9,11-12,14,24H2,1-3H3,(H,25,26);1H/t18-,19?,21+;/m1./s1
InChIKeyHLUIGIXBROFLPY-DFGPWNBJSA-N
MW434.96 g/mol
LogP3.34
Rot. Bonds8

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

(2S,5R)-5-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120790221) has the molecular formula C23H31ClN2O4 and a molecular weight of 434.96 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120790221
Molecular FormulaC23H31ClN2O4
Molecular Weight434.96 g/mol
Exact Mass434.20
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCOc1ccc(C(Cc2ccccc2C)NC(=O)[C@@H]2CC[C@H](CN)O2)cc1OC.Cl
InChIInChI=1S/C23H30N2O4.ClH/c1-15-6-4-5-7-16(15)12-19(17-8-10-20(27-2)22(13-17)28-3)25-23(26)21-11-9-18(14-24)29-21;/h4-8,10,13,18-19,21H,9,11-12,14,24H2,1-3H3,(H,25,26);1H/t18-,19?,21+;/m1./s1
InChIKeyHLUIGIXBROFLPY-DFGPWNBJSA-N
XLogP3.34
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.96
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride
CID 120791253
3-amino-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119754116
N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119754132
(2S,5R)-5-(aminomethyl)-N-[2-(2-chlorophenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride
CID 120790575
(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)propyl]oxolane-2-carboxamide;hydrochloride
CID 120784333
(2S,5R)-5-(aminomethyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 120784604
(2S,5R)-5-(aminomethyl)-N-(1,2-diphenylethyl)oxolane-2-carboxamide
CID 120784380
(2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride
CID 120795105
(2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride
CID 120789179
(2S,5R)-5-(aminomethyl)-N-[(2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120783134
3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid
CID 120512446
(2S,5R)-5-(aminomethyl)-N-[1-(4-phenoxyphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120791365

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride (CID 120790221) is (2S,5R)-5-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride is COc1ccc(C(Cc2ccccc2C)NC(=O)[C@@H]2CC[C@H](CN)O2)cc1OC.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is HLUIGIXBROFLPY-DFGPWNBJSA-N. The full InChI is InChI=1S/C23H30N2O4.ClH/c1-15-6-4-5-7-16(15)12-19(17-8-10-20(27-2)22(13-17)28-3)25-23(26)21-11-9-18(14-24)29-21;/h4-8,10,13,18-19,21H,9,11-12,14,24H2,1-3H3,(H,25,26);1H/t18-,19?,21+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 434.96 g/mol, XLogP of 3.34, 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-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120790221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).