6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one

C13H17N3O2 — CID 115425161

IUPAC6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCN(c1cc2[nH]c(=O)oc2cc1N)C1CCCC1
InChIInChI=1S/C13H17N3O2/c1-16(8-4-2-3-5-8)11-7-10-12(6-9(11)14)18-13(17)15-10/h6-8H,2-5,14H2,1H3,(H,15,17)
InChIKeyQWIHPWVOEZAWMD-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.08
Rot. Bonds2

About 6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one

6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 115425161) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID115425161
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCN(c1cc2[nH]c(=O)oc2cc1N)C1CCCC1
InChIInChI=1S/C13H17N3O2/c1-16(8-4-2-3-5-8)11-7-10-12(6-9(11)14)18-13(17)15-10/h6-8H,2-5,14H2,1H3,(H,15,17)
InChIKeyQWIHPWVOEZAWMD-UHFFFAOYSA-N
XLogP2.08
TPSA75.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-5-[cyclopentyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425410
6-amino-5-[cyclopropyl(2-methoxyethyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425313
6-amino-5-[butan-2-yl(ethyl)amino]-3H-1,3-benzoxazol-2-one
CID 113307371
3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile
CID 115425404
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one
CID 115558920
6-amino-5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 82948933
6-amino-5-(2-ethylcyclohexyl)oxy-3H-1,3-benzoxazol-2-one
CID 115425899
6-[(4-hydroxycyclohexyl)-methylamino]-3H-1,3-benzoxazol-2-one
CID 115149457
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
6-amino-5-[[2-(hydroxymethyl)cyclopentyl]amino]-3H-1,3-benzoxazol-2-one
CID 106359006
6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one
CID 113307377
6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one
CID 113307400

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one (CID 115425161) is 6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one is CN(c1cc2[nH]c(=O)oc2cc1N)C1CCCC1.
What is the InChIKey of 6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is QWIHPWVOEZAWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16(8-4-2-3-5-8)11-7-10-12(6-9(11)14)18-13(17)15-10/h6-8H,2-5,14H2,1H3,(H,15,17).
What are the key properties of 6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 247.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).