6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one

C17H22N2O2 — CID 64594254

IUPAC6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NC3CCCC(C4CC4)C3)cc2N1
InChIInChI=1S/C17H22N2O2/c20-17-10-21-16-7-6-14(9-15(16)19-17)18-13-3-1-2-12(8-13)11-4-5-11/h6-7,9,11-13,18H,1-5,8,10H2,(H,19,20)
InChIKeyANSAVCJROQYLQJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.40
Rot. Bonds3

About 6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one

6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 64594254) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID64594254
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NC3CCCC(C4CC4)C3)cc2N1
InChIInChI=1S/C17H22N2O2/c20-17-10-21-16-7-6-14(9-15(16)19-17)18-13-3-1-2-12(8-13)11-4-5-11/h6-7,9,11-13,18H,1-5,8,10H2,(H,19,20)
InChIKeyANSAVCJROQYLQJ-UHFFFAOYSA-N
XLogP3.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 104860016
6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 62871056
6-[(3-ethoxycyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 112561898
6-(1-cyclohexylethylamino)-4H-1,4-benzoxazin-3-one
CID 43767738
6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one
CID 43767742
6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 112633272
6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one
CID 79908581
2-(2-bicyclo[2.2.1]heptanyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 51153512
6-[(cyclohexylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 66716661
N-cyclopentyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 60655442
(2S)-4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)azetidine-2-carboxamide
CID 59802652
6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721

Frequently Asked Questions

What is the IUPAC name of 6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one (CID 64594254) is 6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(NC3CCCC(C4CC4)C3)cc2N1.
What is the InChIKey of 6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is ANSAVCJROQYLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-17-10-21-16-7-6-14(9-15(16)19-17)18-13-3-1-2-12(8-13)11-4-5-11/h6-7,9,11-13,18H,1-5,8,10H2,(H,19,20).
What are the key properties of 6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one?
6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 286.38 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 64594254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).