4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride

C17H25ClF2N2O4 — CID 120936762

IUPAC4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride
SMILESCCOc1cccc(CNC(=O)C2(CN)CCOCC2)c1OC(F)F.Cl
InChIInChI=1S/C17H24F2N2O4.ClH/c1-2-24-13-5-3-4-12(14(13)25-16(18)19)10-21-15(22)17(11-20)6-8-23-9-7-17;/h3-5,16H,2,6-11,20H2,1H3,(H,21,22);1H
InChIKeyVWCJGKWHWCDSCL-UHFFFAOYSA-N
MW394.85 g/mol
LogP2.48
Rot. Bonds8

About 4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120936762) has the molecular formula C17H25ClF2N2O4 and a molecular weight of 394.85 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride
PubChem CID120936762
Molecular FormulaC17H25ClF2N2O4
Molecular Weight394.85 g/mol
Exact Mass394.15
IUPAC Name4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride
SMILESCCOc1cccc(CNC(=O)C2(CN)CCOCC2)c1OC(F)F.Cl
InChIInChI=1S/C17H24F2N2O4.ClH/c1-2-24-13-5-3-4-12(14(13)25-16(18)19)10-21-15(22)17(11-20)6-8-23-9-7-17;/h3-5,16H,2,6-11,20H2,1H3,(H,21,22);1H
InChIKeyVWCJGKWHWCDSCL-UHFFFAOYSA-N
XLogP2.48
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[2-(2-ethoxyphenyl)ethyl]oxane-4-carboxamide
CID 120930913
4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide
CID 64679884
4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide
CID 120930060
4-(aminomethyl)-N-[(2-cyclobutyloxyphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120934185
4-(aminomethyl)-N-[(2-methylphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120919233
4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid
CID 122006031
N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]morpholine-3-carboxamide;hydrochloride
CID 119816481
2-amino-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120669116
3-amino-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119816495
N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]morpholine-3-carboxamide
CID 119816482
2-(2-aminoethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120638211
1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethyl-2-methylguanidine
CID 75469869

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride (CID 120936762) is 4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride is CCOc1cccc(CNC(=O)C2(CN)CCOCC2)c1OC(F)F.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is VWCJGKWHWCDSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O4.ClH/c1-2-24-13-5-3-4-12(14(13)25-16(18)19)10-21-15(22)17(11-20)6-8-23-9-7-17;/h3-5,16H,2,6-11,20H2,1H3,(H,21,22);1H.
What are the key properties of 4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 394.85 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120936762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).