4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride

C17H27ClN2O4 — CID 120917677

IUPAC4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
SMILESCOc1ccc(CCNC(=O)C2(CN)CCOCC2)cc1OC.Cl
InChIInChI=1S/C17H26N2O4.ClH/c1-21-14-4-3-13(11-15(14)22-2)5-8-19-16(20)17(12-18)6-9-23-10-7-17;/h3-4,11H,5-10,12,18H2,1-2H3,(H,19,20);1H
InChIKeyXAADCDMIBJBWAP-UHFFFAOYSA-N
MW358.87 g/mol
LogP1.54
Rot. Bonds7

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

4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120917677) has the molecular formula C17H27ClN2O4 and a molecular weight of 358.87 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
PubChem CID120917677
Molecular FormulaC17H27ClN2O4
Molecular Weight358.87 g/mol
Exact Mass358.17
IUPAC Name4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
SMILESCOc1ccc(CCNC(=O)C2(CN)CCOCC2)cc1OC.Cl
InChIInChI=1S/C17H26N2O4.ClH/c1-21-14-4-3-13(11-15(14)22-2)5-8-19-16(20)17(12-18)6-9-23-10-7-17;/h3-4,11H,5-10,12,18H2,1-2H3,(H,19,20);1H
InChIKeyXAADCDMIBJBWAP-UHFFFAOYSA-N
XLogP1.54
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride
CID 120930282
1-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 80587959
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
1-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65466544
4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120930166
4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120922301
4-(aminomethyl)-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]oxane-4-carboxamide
CID 120922707
4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120932991
1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 80593163
1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096402
4-(aminomethyl)-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]oxane-4-carboxamide;hydrochloride
CID 120931729

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride (CID 120917677) is 4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride is COc1ccc(CCNC(=O)C2(CN)CCOCC2)cc1OC.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is XAADCDMIBJBWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4.ClH/c1-21-14-4-3-13(11-15(14)22-2)5-8-19-16(20)17(12-18)6-9-23-10-7-17;/h3-4,11H,5-10,12,18H2,1-2H3,(H,19,20);1H.
What are the key properties of 4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 358.87 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120917677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).