3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea

C15H21N3O3 — CID 110639935

IUPAC3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc2c(c1)OCCN2C(C)=O
InChIInChI=1S/C15H21N3O3/c1-4-17(5-2)15(20)16-12-6-7-13-14(10-12)21-9-8-18(13)11(3)19/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,20)
InChIKeySDYHYFDZTOGJQL-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.31
Rot. Bonds3

About 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea

3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea (PubChem CID 110639935) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea
PubChem CID110639935
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc2c(c1)OCCN2C(C)=O
InChIInChI=1S/C15H21N3O3/c1-4-17(5-2)15(20)16-12-6-7-13-14(10-12)21-9-8-18(13)11(3)19/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,20)
InChIKeySDYHYFDZTOGJQL-UHFFFAOYSA-N
XLogP2.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea
CID 110639588
1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea
CID 110747560
1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea
CID 110639908
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-ethylphenyl)propanamide
CID 110639944
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-phenylpropanamide
CID 110639899
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenoxyacetamide
CID 110639900
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-bromobenzamide
CID 110639876
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-propan-2-ylbenzamide
CID 110639879
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-(2-methoxyphenoxy)acetamide
CID 110639921
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110639941
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-fluorobenzenesulfonamide
CID 110639956
2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid
CID 61185393

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea?
The IUPAC name of 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea (CID 110639935) is 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea.
What is the SMILES notation for 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea?
The canonical SMILES for 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc2c(c1)OCCN2C(C)=O.
What is the InChIKey of 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea?
The InChIKey is SDYHYFDZTOGJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-4-17(5-2)15(20)16-12-6-7-13-14(10-12)21-9-8-18(13)11(3)19/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,20).
What are the key properties of 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea?
3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea has a molecular weight of 291.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea is sourced from PubChem (CID 110639935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).