1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea

C14H21N3O2 — CID 110639588

IUPAC1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea
SMILESCCN(CC)C(=O)Nc1ccc2c(c1)N(C)CCO2
InChIInChI=1S/C14H21N3O2/c1-4-17(5-2)14(18)15-11-6-7-13-12(10-11)16(3)8-9-19-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,18)
InChIKeyZNHKTDLHHXRKCN-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.39
Rot. Bonds3

About 1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea

1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea (PubChem CID 110639588) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea.

Molecular Properties

Compound Name1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea
PubChem CID110639588
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea
SMILESCCN(CC)C(=O)Nc1ccc2c(c1)N(C)CCO2
InChIInChI=1S/C14H21N3O2/c1-4-17(5-2)14(18)15-11-6-7-13-12(10-11)16(3)8-9-19-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,18)
InChIKeyZNHKTDLHHXRKCN-UHFFFAOYSA-N
XLogP2.39
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea
CID 110639935
2-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propanamide
CID 110639526
3-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propanamide
CID 83626295
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)morpholine-4-carboxamide
CID 110639589
2-methyl-3-(methylamino)-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propanamide;dihydrochloride
CID 119889246
2-chloro-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)benzamide
CID 110639571
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)furan-2-carboxamide
CID 110639535
2,6-dibromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)benzamide
CID 167856806
4-(dimethylamino)-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)benzamide
CID 110744732
(2S)-2-amino-3,3-dimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanamide
CID 119889241
benzyl N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110639583
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-2-carboxamide
CID 110744724

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea?
The IUPAC name of 1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea (CID 110639588) is 1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea.
What is the SMILES notation for 1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea?
The canonical SMILES for 1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea is CCN(CC)C(=O)Nc1ccc2c(c1)N(C)CCO2.
What is the InChIKey of 1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea?
The InChIKey is ZNHKTDLHHXRKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-4-17(5-2)14(18)15-11-6-7-13-12(10-11)16(3)8-9-19-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,18).
What are the key properties of 1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea?
1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea has a molecular weight of 263.34 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea is sourced from PubChem (CID 110639588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).