6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one

C15H21N3O3 — CID 115425546

IUPAC6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one
SMILESCC1CCC(CO)(Nc2cc3[nH]c(=O)oc3cc2N)CC1
InChIInChI=1S/C15H21N3O3/c1-9-2-4-15(8-19,5-3-9)18-11-7-12-13(6-10(11)16)21-14(20)17-12/h6-7,9,18-19H,2-5,8,16H2,1H3,(H,17,20)
InChIKeyDYJVAPCSUWGBTL-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.06
Rot. Bonds3

About 6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one

6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 115425546) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID115425546
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one
SMILESCC1CCC(CO)(Nc2cc3[nH]c(=O)oc3cc2N)CC1
InChIInChI=1S/C15H21N3O3/c1-9-2-4-15(8-19,5-3-9)18-11-7-12-13(6-10(11)16)21-14(20)17-12/h6-7,9,18-19H,2-5,8,16H2,1H3,(H,17,20)
InChIKeyDYJVAPCSUWGBTL-UHFFFAOYSA-N
XLogP2.06
TPSA104.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one (CID 115425546) is 6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one is CC1CCC(CO)(Nc2cc3[nH]c(=O)oc3cc2N)CC1.
What is the InChIKey of 6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is DYJVAPCSUWGBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9-2-4-15(8-19,5-3-9)18-11-7-12-13(6-10(11)16)21-14(20)17-12/h6-7,9,18-19H,2-5,8,16H2,1H3,(H,17,20).
What are the key properties of 6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 291.35 g/mol, XLogP of 2.06, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).