1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea

C14H19N3O3 — CID 124514303

IUPAC1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea
SMILESCNC(=O)NCC(=O)N1C[C@@H](C)Oc2cc(C)ccc21
InChIInChI=1S/C14H19N3O3/c1-9-4-5-11-12(6-9)20-10(2)8-17(11)13(18)7-16-14(19)15-3/h4-6,10H,7-8H2,1-3H3,(H2,15,16,19)/t10-/m1/s1
InChIKeySYZXINZLLBXNCA-SNVBAGLBSA-N
MW277.32 g/mol
LogP1.04
Rot. Bonds2

About 1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea

1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea (PubChem CID 124514303) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea
PubChem CID124514303
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea
SMILESCNC(=O)NCC(=O)N1C[C@@H](C)Oc2cc(C)ccc21
InChIInChI=1S/C14H19N3O3/c1-9-4-5-11-12(6-9)20-10(2)8-17(11)13(18)7-16-14(19)15-3/h4-6,10H,7-8H2,1-3H3,(H2,15,16,19)/t10-/m1/s1
InChIKeySYZXINZLLBXNCA-SNVBAGLBSA-N
XLogP1.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea with MolForge

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Launch Full Analysis

Related Compounds

2-(cyclopropylmethylamino)-1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 119789031
1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119789034
1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one
CID 129392948
1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 71979716
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;hydrochloride
CID 119789032
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 124610229
(3-aminocyclopentyl)-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 119789024
(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 71863520
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride
CID 120793633
1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one
CID 95051833
[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-piperidin-3-yl]methanone
CID 124595642
1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 95051883

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea?
The IUPAC name of 1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea (CID 124514303) is 1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea?
The canonical SMILES for 1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea is CNC(=O)NCC(=O)N1C[C@@H](C)Oc2cc(C)ccc21.
What is the InChIKey of 1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea?
The InChIKey is SYZXINZLLBXNCA-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9-4-5-11-12(6-9)20-10(2)8-17(11)13(18)7-16-14(19)15-3/h4-6,10H,7-8H2,1-3H3,(H2,15,16,19)/t10-/m1/s1.
What are the key properties of 1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea?
1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea has a molecular weight of 277.32 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea is sourced from PubChem (CID 124514303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).