4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride

C17H25ClF2N2O4 — CID 120930282

IUPAC4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride
SMILESCOc1ccc(CCNC(=O)C2(CN)CCOCC2)cc1OC(F)F.Cl
InChIInChI=1S/C17H24F2N2O4.ClH/c1-23-13-3-2-12(10-14(13)25-16(18)19)4-7-21-15(22)17(11-20)5-8-24-9-6-17;/h2-3,10,16H,4-9,11,20H2,1H3,(H,21,22);1H
InChIKeySXJMHUCAYFEALQ-UHFFFAOYSA-N
MW394.85 g/mol
LogP2.13
Rot. Bonds8

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

4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120930282) has the molecular formula C17H25ClF2N2O4 and a molecular weight of 394.85 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride
PubChem CID120930282
Molecular FormulaC17H25ClF2N2O4
Molecular Weight394.85 g/mol
Exact Mass394.15
IUPAC Name4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride
SMILESCOc1ccc(CCNC(=O)C2(CN)CCOCC2)cc1OC(F)F.Cl
InChIInChI=1S/C17H24F2N2O4.ClH/c1-23-13-3-2-12(10-14(13)25-16(18)19)4-7-21-15(22)17(11-20)5-8-24-9-6-17;/h2-3,10,16H,4-9,11,20H2,1H3,(H,21,22);1H
InChIKeySXJMHUCAYFEALQ-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120917677
1-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 80587959
1-amino-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]cyclopropane-1-carboxamide
CID 65464069
4-(aminomethyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]oxane-4-carboxamide
CID 120919849
1-(aminomethyl)-N-[2-(4-methoxy-3-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115182752
4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide
CID 120930060
4-(aminomethyl)-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]oxane-4-carboxamide;hydrochloride
CID 120931729
4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120930166
(2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120791545
4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120922301
2-[3-(difluoromethoxy)-4-methoxyphenyl]-N-methylethanamine
CID 64867479
2-amino-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-methylpentanamide
CID 119767861

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride (CID 120930282) is 4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride is COc1ccc(CCNC(=O)C2(CN)CCOCC2)cc1OC(F)F.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is SXJMHUCAYFEALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O4.ClH/c1-23-13-3-2-12(10-14(13)25-16(18)19)4-7-21-15(22)17(11-20)5-8-24-9-6-17;/h2-3,10,16H,4-9,11,20H2,1H3,(H,21,22);1H.
What are the key properties of 4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 394.85 g/mol, XLogP of 2.13, 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-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120930282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).