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

C23H31ClN2O3 — CID 120795793

IUPAC(2S,5R)-5-(aminomethyl)-N-ethyl-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCCN(C(=O)[C@@H]1CC[C@H](CN)O1)C(C)c1ccc(-c2cccc(OC)c2)cc1.Cl
InChIInChI=1S/C23H30N2O3.ClH/c1-4-25(23(26)22-13-12-21(15-24)28-22)16(2)17-8-10-18(11-9-17)19-6-5-7-20(14-19)27-3;/h5-11,14,16,21-22H,4,12-13,15,24H2,1-3H3;1H/t16?,21-,22+;/m1./s1
InChIKeyLZBZCPKJEQZPLG-NALJLPDISA-N
MW418.97 g/mol
LogP4.20
Rot. Bonds7

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

(2S,5R)-5-(aminomethyl)-N-ethyl-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120795793) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-ethyl-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-ethyl-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120795793
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC Name(2S,5R)-5-(aminomethyl)-N-ethyl-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCCN(C(=O)[C@@H]1CC[C@H](CN)O1)C(C)c1ccc(-c2cccc(OC)c2)cc1.Cl
InChIInChI=1S/C23H30N2O3.ClH/c1-4-25(23(26)22-13-12-21(15-24)28-22)16(2)17-8-10-18(11-9-17)19-6-5-7-20(14-19)27-3;/h5-11,14,16,21-22H,4,12-13,15,24H2,1-3H3;1H/t16?,21-,22+;/m1./s1
InChIKeyLZBZCPKJEQZPLG-NALJLPDISA-N
XLogP4.20
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119813208
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
CID 120794968
2-(aminomethyl)-N-ethyl-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119813202
N-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 52574182
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 120796996
(2S,5R)-5-(aminomethyl)-N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]oxolane-2-carboxamide
CID 120796164
(2S,5R)-5-(aminomethyl)-N-[[4-(2-methoxyphenyl)phenyl]methyl]-N-propan-2-yloxolane-2-carboxamide
CID 120794830
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 120799990
2-amino-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]acetamide;hydrochloride
CID 119295043
cis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125131878
(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)propyl]oxolane-2-carboxamide;hydrochloride
CID 120784333
(2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride
CID 120799629

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-ethyl-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-ethyl-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride (CID 120795793) is (2S,5R)-5-(aminomethyl)-N-ethyl-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-ethyl-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-ethyl-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride is CCN(C(=O)[C@@H]1CC[C@H](CN)O1)C(C)c1ccc(-c2cccc(OC)c2)cc1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-ethyl-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is LZBZCPKJEQZPLG-NALJLPDISA-N. The full InChI is InChI=1S/C23H30N2O3.ClH/c1-4-25(23(26)22-13-12-21(15-24)28-22)16(2)17-8-10-18(11-9-17)19-6-5-7-20(14-19)27-3;/h5-11,14,16,21-22H,4,12-13,15,24H2,1-3H3;1H/t16?,21-,22+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-ethyl-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-ethyl-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 418.97 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-ethyl-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120795793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).