1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea

C15H20F3N3O2 — CID 95153970

IUPAC1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCCN1C[C@@H](CN(C)C(=O)NCC(F)(F)F)Oc2ccccc21
InChIInChI=1S/C15H20F3N3O2/c1-3-21-9-11(23-13-7-5-4-6-12(13)21)8-20(2)14(22)19-10-15(16,17)18/h4-7,11H,3,8-10H2,1-2H3,(H,19,22)/t11-/m1/s1
InChIKeyKIJHGUPDNPQKKS-LLVKDONJSA-N
MW331.34 g/mol
LogP2.48
Rot. Bonds4

About 1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea

1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 95153970) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID95153970
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCCN1C[C@@H](CN(C)C(=O)NCC(F)(F)F)Oc2ccccc21
InChIInChI=1S/C15H20F3N3O2/c1-3-21-9-11(23-13-7-5-4-6-12(13)21)8-20(2)14(22)19-10-15(16,17)18/h4-7,11H,3,8-10H2,1-2H3,(H,19,22)/t11-/m1/s1
InChIKeyKIJHGUPDNPQKKS-LLVKDONJSA-N
XLogP2.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea
CID 51926766
3,5-diacetamido-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylbenzamide
CID 18204760
2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide
CID 24551481
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 95142790
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 95280449
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94018336
3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea
CID 51471427
3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide
CID 24551459
(2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 94033106
1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea
CID 24626903
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 51239164
4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
CID 31645193

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea (CID 95153970) is 1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea is CCN1C[C@@H](CN(C)C(=O)NCC(F)(F)F)Oc2ccccc21.
What is the InChIKey of 1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is KIJHGUPDNPQKKS-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-3-21-9-11(23-13-7-5-4-6-12(13)21)8-20(2)14(22)19-10-15(16,17)18/h4-7,11H,3,8-10H2,1-2H3,(H,19,22)/t11-/m1/s1.
What are the key properties of 1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea?
1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 331.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 95153970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).