(2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide

C17H27N3O3 — CID 120799112

IUPAC(2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide
SMILESCN(C)CCOc1ccccc1CNC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C17H27N3O3/c1-20(2)9-10-22-15-6-4-3-5-13(15)12-19-17(21)16-8-7-14(11-18)23-16/h3-6,14,16H,7-12,18H2,1-2H3,(H,19,21)/t14-,16+/m1/s1
InChIKeyUBMWUIFSTWJUIM-ZBFHGGJFSA-N
MW321.42 g/mol
LogP0.75
Rot. Bonds8

About (2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide (PubChem CID 120799112) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide
PubChem CID120799112
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide
SMILESCN(C)CCOc1ccccc1CNC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C17H27N3O3/c1-20(2)9-10-22-15-6-4-3-5-13(15)12-19-17(21)16-8-7-14(11-18)23-16/h3-6,14,16H,7-12,18H2,1-2H3,(H,19,21)/t14-,16+/m1/s1
InChIKeyUBMWUIFSTWJUIM-ZBFHGGJFSA-N
XLogP0.75
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[(2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120783134
(2S,5R)-5-(aminomethyl)-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]oxolane-2-carboxamide
CID 120799128
(2S,5R)-5-(aminomethyl)-N-[(2-phenoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120790433
(2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide
CID 120799954
(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120795625
(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785931
(2S,5R)-5-(aminomethyl)-N-(naphthalen-1-ylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120786169
2-amino-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120799114
(2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
CID 120797320
(2S,5R)-5-(aminomethyl)-N-[(4-chloro-2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120792654
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119864927
(2S,5R)-5-(aminomethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
CID 120797326

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide (CID 120799112) is (2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide is CN(C)CCOc1ccccc1CNC(=O)[C@@H]1CC[C@H](CN)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide?
The InChIKey is UBMWUIFSTWJUIM-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-20(2)9-10-22-15-6-4-3-5-13(15)12-19-17(21)16-8-7-14(11-18)23-16/h3-6,14,16H,7-12,18H2,1-2H3,(H,19,21)/t14-,16+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 0.75, 8 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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 120799112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).