(2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide

C18H29N3O3 — CID 120799954

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide
SMILESCN(C)CCOc1ccc(CCNC(=O)[C@@H]2CC[C@H](CN)O2)cc1
InChIInChI=1S/C18H29N3O3/c1-21(2)11-12-23-15-5-3-14(4-6-15)9-10-20-18(22)17-8-7-16(13-19)24-17/h3-6,16-17H,7-13,19H2,1-2H3,(H,20,22)/t16-,17+/m1/s1
InChIKeyVAQFILHZDWVYDZ-SJORKVTESA-N
MW335.45 g/mol
LogP0.79
Rot. Bonds9

About (2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide (PubChem CID 120799954) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide
PubChem CID120799954
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide
SMILESCN(C)CCOc1ccc(CCNC(=O)[C@@H]2CC[C@H](CN)O2)cc1
InChIInChI=1S/C18H29N3O3/c1-21(2)11-12-23-15-5-3-14(4-6-15)9-10-20-18(22)17-8-7-16(13-19)24-17/h3-6,16-17H,7-13,19H2,1-2H3,(H,20,22)/t16-,17+/m1/s1
InChIKeyVAQFILHZDWVYDZ-SJORKVTESA-N
XLogP0.79
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120798039
(2S,5R)-5-(aminomethyl)-N-[2-(4-chlorophenyl)ethyl]oxolane-2-carboxamide
CID 120783060
(2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide
CID 120799112
(2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120790695
2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20992239
(2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120791545
(2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide
CID 120783198
(2S,5R)-5-(aminomethyl)-N-[2-(2,6-difluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787343
(2S,5R)-5-(aminomethyl)-N-[(4-tert-butylphenyl)methyl]oxolane-2-carboxamide
CID 120785936
N-[2-(4-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide
CID 81325244
(2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide
CID 120796832
5-[[4-(2-hydroxyethyl)phenoxy]methyl]oxolane-2-carbohydrazide
CID 107710073

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide (CID 120799954) is (2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide is CN(C)CCOc1ccc(CCNC(=O)[C@@H]2CC[C@H](CN)O2)cc1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide?
The InChIKey is VAQFILHZDWVYDZ-SJORKVTESA-N. The full InChI is InChI=1S/C18H29N3O3/c1-21(2)11-12-23-15-5-3-14(4-6-15)9-10-20-18(22)17-8-7-16(13-19)24-17/h3-6,16-17H,7-13,19H2,1-2H3,(H,20,22)/t16-,17+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 0.79, 9 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-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 120799954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).