4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide

C17H25N3O3 — CID 120934422

IUPAC4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide
SMILESCNC(=O)c1cccc(CCNC(=O)C2(CN)CCOCC2)c1
InChIInChI=1S/C17H25N3O3/c1-19-15(21)14-4-2-3-13(11-14)5-8-20-16(22)17(12-18)6-9-23-10-7-17/h2-4,11H,5-10,12,18H2,1H3,(H,19,21)(H,20,22)
InChIKeyRJXAMSOMELWUMZ-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.46
Rot. Bonds6

About 4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide

4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide (PubChem CID 120934422) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide
PubChem CID120934422
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide
SMILESCNC(=O)c1cccc(CCNC(=O)C2(CN)CCOCC2)c1
InChIInChI=1S/C17H25N3O3/c1-19-15(21)14-4-2-3-13(11-14)5-8-20-16(22)17(12-18)6-9-23-10-7-17/h2-4,11H,5-10,12,18H2,1H3,(H,19,21)(H,20,22)
InChIKeyRJXAMSOMELWUMZ-UHFFFAOYSA-N
XLogP0.46
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120917677
4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120922301
4-(aminomethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]oxane-4-carboxamide
CID 120929098
4-(aminomethyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]oxane-4-carboxamide
CID 120925955
4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride
CID 120921353
4-(aminomethyl)-N-[2-(2,3-dichlorophenyl)ethyl]oxane-4-carboxamide
CID 120926006
4-(aminomethyl)-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]oxane-4-carboxamide;hydrochloride
CID 120931729
3-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633503
4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride
CID 120930282
4-(aminomethyl)-N-[2-(2-chlorophenyl)ethyl]oxane-4-carboxamide
CID 120921537
1-(aminomethyl)-4-methyl-N-[2-(3-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 115442067
4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide
CID 120935259

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide (CID 120934422) is 4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide is CNC(=O)c1cccc(CCNC(=O)C2(CN)CCOCC2)c1.
What is the InChIKey of 4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide?
The InChIKey is RJXAMSOMELWUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-19-15(21)14-4-2-3-13(11-14)5-8-20-16(22)17(12-18)6-9-23-10-7-17/h2-4,11H,5-10,12,18H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 120934422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).