6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride

C17H19ClN2O2 — CID 14500459

IUPAC6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride
SMILESCN(CCCc1ccccc1)c1ccc2[nH]c(=O)oc2c1.Cl
InChIInChI=1S/C17H18N2O2.ClH/c1-19(11-5-8-13-6-3-2-4-7-13)14-9-10-15-16(12-14)21-17(20)18-15;/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,18,20);1H
InChIKeyXFIIXJLWGOSKMF-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.61
Rot. Bonds5

About 6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride

6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride (PubChem CID 14500459) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride.

Molecular Properties

Compound Name6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride
PubChem CID14500459
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride
SMILESCN(CCCc1ccccc1)c1ccc2[nH]c(=O)oc2c1.Cl
InChIInChI=1S/C17H18N2O2.ClH/c1-19(11-5-8-13-6-3-2-4-7-13)14-9-10-15-16(12-14)21-17(20)18-15;/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,18,20);1H
InChIKeyXFIIXJLWGOSKMF-UHFFFAOYSA-N
XLogP3.61
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one
CID 115206901
6-[methyl(propan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 117043939
2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid
CID 115240611
6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one
CID 115135265
6-[2,3-dihydroxypropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115122051
6-[methyl(2-pyrrolidin-3-ylethyl)amino]-3H-1,3-benzoxazol-2-one
CID 115210689
6-[methyl-[[1-(methylaminomethyl)cyclopropyl]methyl]amino]-3H-1,3-benzoxazol-2-one
CID 115244654
3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid
CID 117042149
6-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115216444
6-[N-methyl-3-(methylamino)anilino]-3H-1,3-benzoxazol-2-one
CID 117041083
2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde
CID 115223434
2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile
CID 115131416

Frequently Asked Questions

What is the IUPAC name of 6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride?
The IUPAC name of 6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride (CID 14500459) is 6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride.
What is the SMILES notation for 6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride?
The canonical SMILES for 6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride is CN(CCCc1ccccc1)c1ccc2[nH]c(=O)oc2c1.Cl.
What is the InChIKey of 6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride?
The InChIKey is XFIIXJLWGOSKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2.ClH/c1-19(11-5-8-13-6-3-2-4-7-13)14-9-10-15-16(12-14)21-17(20)18-15;/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,18,20);1H.
What are the key properties of 6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride?
6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride has a molecular weight of 318.80 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride is sourced from PubChem (CID 14500459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).