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

C14H19N3O2 — CID 115425476

IUPAC6-amino-5-[(1-methylcyclohexyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCC1(Nc2cc3[nH]c(=O)oc3cc2N)CCCCC1
InChIInChI=1S/C14H19N3O2/c1-14(5-3-2-4-6-14)17-10-8-11-12(7-9(10)15)19-13(18)16-11/h7-8,17H,2-6,15H2,1H3,(H,16,18)
InChIKeyXLAODIRFOHEZBS-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.84
Rot. Bonds2

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

6-amino-5-[(1-methylcyclohexyl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 115425476) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-amino-5-[(1-methylcyclohexyl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[(1-methylcyclohexyl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID115425476
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name6-amino-5-[(1-methylcyclohexyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCC1(Nc2cc3[nH]c(=O)oc3cc2N)CCCCC1
InChIInChI=1S/C14H19N3O2/c1-14(5-3-2-4-6-14)17-10-8-11-12(7-9(10)15)19-13(18)16-11/h7-8,17H,2-6,15H2,1H3,(H,16,18)
InChIKeyXLAODIRFOHEZBS-UHFFFAOYSA-N
XLogP2.84
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(1-methylcyclohexyl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[(1-methylcyclohexyl)amino]-3H-1,3-benzoxazol-2-one (CID 115425476) is 6-amino-5-[(1-methylcyclohexyl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[(1-methylcyclohexyl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[(1-methylcyclohexyl)amino]-3H-1,3-benzoxazol-2-one is CC1(Nc2cc3[nH]c(=O)oc3cc2N)CCCCC1.
What is the InChIKey of 6-amino-5-[(1-methylcyclohexyl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is XLAODIRFOHEZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-14(5-3-2-4-6-14)17-10-8-11-12(7-9(10)15)19-13(18)16-11/h7-8,17H,2-6,15H2,1H3,(H,16,18).
What are the key properties of 6-amino-5-[(1-methylcyclohexyl)amino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[(1-methylcyclohexyl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 261.32 g/mol, XLogP of 2.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(1-methylcyclohexyl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).