(2S,5R)-5-(aminomethyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride

C20H27Cl2N3O3 — CID 120798285

IUPAC(2S,5R)-5-(aminomethyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride
SMILESCC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1cccc(OCc2ccccn2)c1.Cl.Cl
InChIInChI=1S/C20H25N3O3.2ClH/c1-14(23-20(24)19-9-8-18(12-21)26-19)15-5-4-7-17(11-15)25-13-16-6-2-3-10-22-16;;/h2-7,10-11,14,18-19H,8-9,12-13,21H2,1H3,(H,23,24);2*1H/t14?,18-,19+;;/m1../s1
InChIKeyGFXVRILPCJNPPM-LWJKLBFHSA-N
MW428.36 g/mol
LogP3.19
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120798285) has the molecular formula C20H27Cl2N3O3 and a molecular weight of 428.36 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120798285
Molecular FormulaC20H27Cl2N3O3
Molecular Weight428.36 g/mol
Exact Mass427.14
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride
SMILESCC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1cccc(OCc2ccccn2)c1.Cl.Cl
InChIInChI=1S/C20H25N3O3.2ClH/c1-14(23-20(24)19-9-8-18(12-21)26-19)15-5-4-7-17(11-15)25-13-16-6-2-3-10-22-16;;/h2-7,10-11,14,18-19H,8-9,12-13,21H2,1H3,(H,23,24);2*1H/t14?,18-,19+;;/m1../s1
InChIKeyGFXVRILPCJNPPM-LWJKLBFHSA-N
XLogP3.19
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120549389
1-(cyclopropanecarbonyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]piperidine-4-carboxamide
CID 55902883
(2S,5R)-5-(aminomethyl)-N-[1-(4-phenoxyphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120791365
(2S,5R)-5-(aminomethyl)-N-[(1S)-1-pyridin-3-ylethyl]oxolane-2-carboxamide
CID 120799038
3-amino-2-methyl-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]butanamide;dihydrochloride
CID 120503030
4-amino-3-methoxy-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]butanamide;dihydrochloride
CID 120595493
(2S,5R)-5-(aminomethyl)-N-[1-(3-pyrazol-1-ylphenyl)ethyl]oxolane-2-carboxamide
CID 120793588
1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120549388
(2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787079
(2S)-2-amino-3,3-dimethyl-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]butanamide
CID 119852161
5-(aminomethyl)-N-[(1S)-1-pyridin-4-ylethyl]oxolane-2-carboxamide
CID 81410076
N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119852182

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride (CID 120798285) is (2S,5R)-5-(aminomethyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride is CC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1cccc(OCc2ccccn2)c1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is GFXVRILPCJNPPM-LWJKLBFHSA-N. The full InChI is InChI=1S/C20H25N3O3.2ClH/c1-14(23-20(24)19-9-8-18(12-21)26-19)15-5-4-7-17(11-15)25-13-16-6-2-3-10-22-16;;/h2-7,10-11,14,18-19H,8-9,12-13,21H2,1H3,(H,23,24);2*1H/t14?,18-,19+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 428.36 g/mol, XLogP of 3.19, 7 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-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120798285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).