1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane

C16H24N2O4 — CID 153376440

IUPAC1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane
SMILESCCC(OC)OC.CCCC(=O)c1ccc2c(N)noc2c1
InChIInChI=1S/C11H12N2O2.C5H12O2/c1-2-3-9(14)7-4-5-8-10(6-7)15-13-11(8)12;1-4-5(6-2)7-3/h4-6H,2-3H2,1H3,(H2,12,13);5H,4H2,1-3H3
InChIKeyZDZIIKZAMYMQFZ-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.41
Rot. Bonds6

About 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane

1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane (PubChem CID 153376440) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane
PubChem CID153376440
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane
SMILESCCC(OC)OC.CCCC(=O)c1ccc2c(N)noc2c1
InChIInChI=1S/C11H12N2O2.C5H12O2/c1-2-3-9(14)7-4-5-8-10(6-7)15-13-11(8)12;1-4-5(6-2)7-3/h4-6H,2-3H2,1H3,(H2,12,13);5H,4H2,1-3H3
InChIKeyZDZIIKZAMYMQFZ-UHFFFAOYSA-N
XLogP3.41
TPSA87.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
1-(3-amino-4-bromophenyl)butan-1-one
CID 130156193
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
methyl 3-methyl-1,2-benzoxazole-6-carboxylate
CID 22610095
6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine
CID 71053743
methyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate
CID 10494009
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
1-(3-methylphenyl)butan-1-one
CID 4304992
1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one
CID 118288594
1-[3-(ethylamino)-4-methoxyphenyl]butan-1-one
CID 172859147
1-(4-amino-3-pentanoylphenyl)pentan-1-one
CID 101270148
(5-butanoyl-2-methylphenyl) acetate
CID 143787164

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane (CID 153376440) is 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane is CCC(OC)OC.CCCC(=O)c1ccc2c(N)noc2c1.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane?
The InChIKey is ZDZIIKZAMYMQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C5H12O2/c1-2-3-9(14)7-4-5-8-10(6-7)15-13-11(8)12;1-4-5(6-2)7-3/h4-6H,2-3H2,1H3,(H2,12,13);5H,4H2,1-3H3.
What are the key properties of 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane?
1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane has a molecular weight of 308.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-6-yl)butan-1-one;1,1-dimethoxypropane is sourced from PubChem (CID 153376440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).