6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one

C18H26N2O2 — CID 82028550

IUPAC6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
SMILESCC(C)CCN1C(=O)C(C)Oc2ccc(C(N)C3CC3)cc21
InChIInChI=1S/C18H26N2O2/c1-11(2)8-9-20-15-10-14(17(19)13-4-5-13)6-7-16(15)22-12(3)18(20)21/h6-7,10-13,17H,4-5,8-9,19H2,1-3H3
InChIKeyBXGVNPBNQURNOJ-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.26
Rot. Bonds5

About 6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one

6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one (PubChem CID 82028550) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
PubChem CID82028550
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
SMILESCC(C)CCN1C(=O)C(C)Oc2ccc(C(N)C3CC3)cc21
InChIInChI=1S/C18H26N2O2/c1-11(2)8-9-20-15-10-14(17(19)13-4-5-13)6-7-16(15)22-12(3)18(20)21/h6-7,10-13,17H,4-5,8-9,19H2,1-3H3
InChIKeyBXGVNPBNQURNOJ-UHFFFAOYSA-N
XLogP3.26
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
CID 82063456
6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82028506
6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82028572
6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 82028534
6-(1-amino-2,2-dimethylpropyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82028570
2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82025884
6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339958
7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one
CID 83155673
6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82338912
6-(1-amino-2,2-dimethylpropyl)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 82028541
6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82028499
6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82063129

Frequently Asked Questions

What is the IUPAC name of 6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one (CID 82028550) is 6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one is CC(C)CCN1C(=O)C(C)Oc2ccc(C(N)C3CC3)cc21.
What is the InChIKey of 6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one?
The InChIKey is BXGVNPBNQURNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-11(2)8-9-20-15-10-14(17(19)13-4-5-13)6-7-16(15)22-12(3)18(20)21/h6-7,10-13,17H,4-5,8-9,19H2,1-3H3.
What are the key properties of 6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one?
6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one has a molecular weight of 302.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82028550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).