6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one

C13H17N3O2 — CID 115206901

IUPAC6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one
SMILESCN(CCNC1CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H17N3O2/c1-16(7-6-14-9-2-3-9)10-4-5-11-12(8-10)18-13(17)15-11/h4-5,8-9,14H,2-3,6-7H2,1H3,(H,15,17)
InChIKeyYSMPKZKBOPSSIX-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.31
Rot. Bonds5

About 6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one

6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 115206901) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one
PubChem CID115206901
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one
SMILESCN(CCNC1CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H17N3O2/c1-16(7-6-14-9-2-3-9)10-4-5-11-12(8-10)18-13(17)15-11/h4-5,8-9,14H,2-3,6-7H2,1H3,(H,15,17)
InChIKeyYSMPKZKBOPSSIX-UHFFFAOYSA-N
XLogP1.31
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one
CID 10155738
6-[methyl(2-pyrrolidin-3-ylethyl)amino]-3H-1,3-benzoxazol-2-one
CID 115210689
6-[(cyclopropylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 82491853
6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride
CID 14500459
6-[methyl-[[1-(methylaminomethyl)cyclopropyl]methyl]amino]-3H-1,3-benzoxazol-2-one
CID 115244654
6-[2-(cyclopentylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 82262244
6-[methyl(propan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 117043939
6-[(4-hydroxycyclohexyl)-methylamino]-3H-1,3-benzoxazol-2-one
CID 115149457
N-cyclopropyl-N'-(3,4-difluorophenyl)-N'-methylethane-1,2-diamine
CID 115206849
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
5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115214763

Frequently Asked Questions

What is the IUPAC name of 6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one (CID 115206901) is 6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one is CN(CCNC1CC1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is YSMPKZKBOPSSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16(7-6-14-9-2-3-9)10-4-5-11-12(8-10)18-13(17)15-11/h4-5,8-9,14H,2-3,6-7H2,1H3,(H,15,17).
What are the key properties of 6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one?
6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 247.30 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115206901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).