(2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride

C20H27Cl2N3O4 — CID 120797985

IUPAC(2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride
SMILESCCOc1ccc(Oc2cc(CNC(=O)[C@@H]3CC[C@H](CN)O3)ccn2)cc1.Cl.Cl
InChIInChI=1S/C20H25N3O4.2ClH/c1-2-25-15-3-5-16(6-4-15)27-19-11-14(9-10-22-19)13-23-20(24)18-8-7-17(12-21)26-18;;/h3-6,9-11,17-18H,2,7-8,12-13,21H2,1H3,(H,23,24);2*1H/t17-,18+;;/m1../s1
InChIKeyBKLBJAPKLAFXIK-WCRQIBMVSA-N
MW444.36 g/mol
LogP3.24
Rot. Bonds8

About (2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120797985) has the molecular formula C20H27Cl2N3O4 and a molecular weight of 444.36 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120797985
Molecular FormulaC20H27Cl2N3O4
Molecular Weight444.36 g/mol
Exact Mass443.14
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride
SMILESCCOc1ccc(Oc2cc(CNC(=O)[C@@H]3CC[C@H](CN)O3)ccn2)cc1.Cl.Cl
InChIInChI=1S/C20H25N3O4.2ClH/c1-2-25-15-3-5-16(6-4-15)27-19-11-14(9-10-22-19)13-23-20(24)18-8-7-17(12-21)26-18;;/h3-6,9-11,17-18H,2,7-8,12-13,21H2,1H3,(H,23,24);2*1H/t17-,18+;;/m1../s1
InChIKeyBKLBJAPKLAFXIK-WCRQIBMVSA-N
XLogP3.24
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]morpholine-2-carboxamide
CID 119847525
4-amino-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]butanamide
CID 119847529
2-cyclohexyl-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]acetamide
CID 55887691
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 120703944
(2S,5R)-5-(aminomethyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]oxolane-2-carboxamide;dihydrochloride
CID 120797953
(2S,5R)-5-(aminomethyl)-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide
CID 120797994
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 47063430
methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride
CID 120785903
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 55888074
(2S,5R)-5-(aminomethyl)-N-(3-ethoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120786061
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-fluoro-2-methylbenzamide
CID 55888466
(2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120787107

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride (CID 120797985) is (2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride is CCOc1ccc(Oc2cc(CNC(=O)[C@@H]3CC[C@H](CN)O3)ccn2)cc1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is BKLBJAPKLAFXIK-WCRQIBMVSA-N. The full InChI is InChI=1S/C20H25N3O4.2ClH/c1-2-25-15-3-5-16(6-4-15)27-19-11-14(9-10-22-19)13-23-20(24)18-8-7-17(12-21)26-18;;/h3-6,9-11,17-18H,2,7-8,12-13,21H2,1H3,(H,23,24);2*1H/t17-,18+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 444.36 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120797985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).