(2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride

C19H33Cl2N3O3 — CID 120798039

IUPAC(2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride
SMILESCCN(CC)CCOc1ccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)cc1.Cl.Cl
InChIInChI=1S/C19H31N3O3.2ClH/c1-3-22(4-2)11-12-24-16-7-5-15(6-8-16)14-21-19(23)18-10-9-17(13-20)25-18;;/h5-8,17-18H,3-4,9-14,20H2,1-2H3,(H,21,23);2*1H/t17-,18+;;/m1../s1
InChIKeyMGIVDLRNOOFTCD-WCRQIBMVSA-N
MW422.40 g/mol
LogP2.37
Rot. Bonds10

About (2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120798039) has the molecular formula C19H33Cl2N3O3 and a molecular weight of 422.40 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120798039
Molecular FormulaC19H33Cl2N3O3
Molecular Weight422.40 g/mol
Exact Mass421.19
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride
SMILESCCN(CC)CCOc1ccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)cc1.Cl.Cl
InChIInChI=1S/C19H31N3O3.2ClH/c1-3-22(4-2)11-12-24-16-7-5-15(6-8-16)14-21-19(23)18-10-9-17(13-20)25-18;;/h5-8,17-18H,3-4,9-14,20H2,1-2H3,(H,21,23);2*1H/t17-,18+;;/m1../s1
InChIKeyMGIVDLRNOOFTCD-WCRQIBMVSA-N
XLogP2.37
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide
CID 120799954
(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786767
(2S,5R)-5-(aminomethyl)-N-[(4-tert-butylphenyl)methyl]oxolane-2-carboxamide
CID 120785936
(2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120797985
(2R)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperidine-2-carboxamide;dihydrochloride
CID 119848309
(2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide
CID 120796832
2-(4-aminophenyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide;dihydrochloride
CID 119848317
(2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide
CID 120799112
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
CID 120794968
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methylphenyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120794001
(2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120786945
(2S,5R)-5-(aminomethyl)-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]oxolane-2-carboxamide
CID 120797858

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride (CID 120798039) is (2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride is CCN(CC)CCOc1ccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)cc1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is MGIVDLRNOOFTCD-WCRQIBMVSA-N. The full InChI is InChI=1S/C19H31N3O3.2ClH/c1-3-22(4-2)11-12-24-16-7-5-15(6-8-16)14-21-19(23)18-10-9-17(13-20)25-18;;/h5-8,17-18H,3-4,9-14,20H2,1-2H3,(H,21,23);2*1H/t17-,18+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 422.40 g/mol, XLogP of 2.37, 10 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-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120798039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).