N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride

C17H27ClN2O2 — CID 120830094

IUPACN-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride
SMILESCNC(C)CNC(=O)C1CCCOC1c1ccc(C)cc1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-12-6-8-14(9-7-12)16-15(5-4-10-21-16)17(20)19-11-13(2)18-3;/h6-9,13,15-16,18H,4-5,10-11H2,1-3H3,(H,19,20);1H
InChIKeyXDWALJIVQCSCBU-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.61
Rot. Bonds5

About N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride

N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride (PubChem CID 120830094) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride
PubChem CID120830094
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC NameN-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride
SMILESCNC(C)CNC(=O)C1CCCOC1c1ccc(C)cc1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-12-6-8-14(9-7-12)16-15(5-4-10-21-16)17(20)19-11-13(2)18-3;/h6-9,13,15-16,18H,4-5,10-11H2,1-3H3,(H,19,20);1H
InChIKeyXDWALJIVQCSCBU-UHFFFAOYSA-N
XLogP2.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid
CID 125151438
N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 120508179
N-[3-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 119430513
(2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide
CID 100832650
4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid
CID 119171119
N-(2-amino-2-ethylbutyl)-2-(4-methylphenyl)oxane-3-carboxamide
CID 119640603
2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide
CID 120812341
2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide
CID 119445798
2-methyl-3-(methylamino)-N-[2-(4-methylphenyl)oxan-3-yl]propanamide;hydrochloride
CID 119818126
N-(2-amino-2-cyclopropylethyl)-2-phenyloxane-3-carboxamide
CID 115301019
(2R,3R)-2-(4-methylphenyl)-N-(2H-tetrazol-5-yl)oxane-3-carboxamide
CID 96565011
(2S,3R)-2-(4-methylphenyl)-N-(2H-tetrazol-5-yl)oxane-3-carboxamide
CID 96565010

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride (CID 120830094) is N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride is CNC(C)CNC(=O)C1CCCOC1c1ccc(C)cc1.Cl.
What is the InChIKey of N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride?
The InChIKey is XDWALJIVQCSCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-12-6-8-14(9-7-12)16-15(5-4-10-21-16)17(20)19-11-13(2)18-3;/h6-9,13,15-16,18H,4-5,10-11H2,1-3H3,(H,19,20);1H.
What are the key properties of N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride?
N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride is sourced from PubChem (CID 120830094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).