7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one

C19H20N2O5 — CID 112522708

IUPAC7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(CC(C)C(=O)n2c(=O)oc3c(N)cccc32)cc1OC
InChIInChI=1S/C19H20N2O5/c1-11(9-12-7-8-15(24-2)16(10-12)25-3)18(22)21-14-6-4-5-13(20)17(14)26-19(21)23/h4-8,10-11H,9,20H2,1-3H3
InChIKeyWHMOBABSZACCHD-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.71
Rot. Bonds5

About 7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one

7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one (PubChem CID 112522708) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one
PubChem CID112522708
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(CC(C)C(=O)n2c(=O)oc3c(N)cccc32)cc1OC
InChIInChI=1S/C19H20N2O5/c1-11(9-12-7-8-15(24-2)16(10-12)25-3)18(22)21-14-6-4-5-13(20)17(14)26-19(21)23/h4-8,10-11H,9,20H2,1-3H3
InChIKeyWHMOBABSZACCHD-UHFFFAOYSA-N
XLogP2.71
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 112527953
3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 84575608
1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 112527192
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340
1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 112528434
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 112529891
4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione
CID 2534232
3-[4-(2-aminopropyl)-2-methoxyphenoxy]propanamide
CID 60906561
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
(3,4-dimethoxyphenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 14297404
(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide
CID 125467212

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one?
The IUPAC name of 7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one (CID 112522708) is 7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one is COc1ccc(CC(C)C(=O)n2c(=O)oc3c(N)cccc32)cc1OC.
What is the InChIKey of 7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one?
The InChIKey is WHMOBABSZACCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-11(9-12-7-8-15(24-2)16(10-12)25-3)18(22)21-14-6-4-5-13(20)17(14)26-19(21)23/h4-8,10-11H,9,20H2,1-3H3.
What are the key properties of 7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one?
7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one has a molecular weight of 356.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 112522708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).