(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride

C17H29Cl2N3O2 — CID 120798751

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride
SMILESCc1ccc(C(CNC(=O)[C@@H]2CC[C@H](CN)O2)N(C)C)cc1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-12-4-6-13(7-5-12)15(20(2)3)11-19-17(21)16-9-8-14(10-18)22-16;;/h4-7,14-16H,8-11,18H2,1-3H3,(H,19,21);2*1H/t14-,15?,16+;;/m1../s1
InChIKeyASKYWPOZKKZCNE-WQUBMWEMSA-N
MW378.34 g/mol
LogP2.06
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120798751) has the molecular formula C17H29Cl2N3O2 and a molecular weight of 378.34 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120798751
Molecular FormulaC17H29Cl2N3O2
Molecular Weight378.34 g/mol
Exact Mass377.16
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride
SMILESCc1ccc(C(CNC(=O)[C@@H]2CC[C@H](CN)O2)N(C)C)cc1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-12-4-6-13(7-5-12)15(20(2)3)11-19-17(21)16-9-8-14(10-18)22-16;;/h4-7,14-16H,8-11,18H2,1-3H3,(H,19,21);2*1H/t14-,15?,16+;;/m1../s1
InChIKeyASKYWPOZKKZCNE-WQUBMWEMSA-N
XLogP2.06
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798775
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 120796996
(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride
CID 120794703
(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)propyl]oxolane-2-carboxamide
CID 120789856
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(2S,5R)-5-(aminomethyl)-N-[2-hydroxy-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120793169
(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride
CID 120796193
5-(aminomethyl)-N-(2,2-difluoroethyl)oxolane-2-carboxamide
CID 115406853
(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786767
(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786721
(2S,5R)-5-(aminomethyl)-N-(2-methoxy-2-phenylethyl)oxolane-2-carboxamide;hydrochloride
CID 120785607
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119859494

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride (CID 120798751) is (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride is Cc1ccc(C(CNC(=O)[C@@H]2CC[C@H](CN)O2)N(C)C)cc1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is ASKYWPOZKKZCNE-WQUBMWEMSA-N. The full InChI is InChI=1S/C17H27N3O2.2ClH/c1-12-4-6-13(7-5-12)15(20(2)3)11-19-17(21)16-9-8-14(10-18)22-16;;/h4-7,14-16H,8-11,18H2,1-3H3,(H,19,21);2*1H/t14-,15?,16+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 378.34 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120798751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).