1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

C17H25FN2O3 — CID 95968273

IUPAC1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCCN(C[C@@H]1CCCO1)C(=O)N[C@@H](C)c1c(F)cccc1OC
InChIInChI=1S/C17H25FN2O3/c1-4-20(11-13-7-6-10-23-13)17(21)19-12(2)16-14(18)8-5-9-15(16)22-3/h5,8-9,12-13H,4,6-7,10-11H2,1-3H3,(H,19,21)/t12-,13-/m0/s1
InChIKeyPKOBPRIWZIPJQU-STQMWFEESA-N
MW324.40 g/mol
LogP3.11
Rot. Bonds6

About 1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 95968273) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID95968273
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCCN(C[C@@H]1CCCO1)C(=O)N[C@@H](C)c1c(F)cccc1OC
InChIInChI=1S/C17H25FN2O3/c1-4-20(11-13-7-6-10-23-13)17(21)19-12(2)16-14(18)8-5-9-15(16)22-3/h5,8-9,12-13H,4,6-7,10-11H2,1-3H3,(H,19,21)/t12-,13-/m0/s1
InChIKeyPKOBPRIWZIPJQU-STQMWFEESA-N
XLogP3.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea with MolForge

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Related Compounds

1-(2-fluoro-6-methoxyphenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 112700305
1-ethyl-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethyl]-1-(oxolan-2-ylmethyl)urea
CID 86893073
N-ethyl-3-fluoro-2-(methylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 62660158
N-[2-[[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]ethyl]-2-fluorobenzamide
CID 95762744
3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea
CID 96565746
3-(3,5-difluoro-4-methoxyphenyl)-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95258787
3-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61438951
1-ethyl-3-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95969128
2-amino-N-ethyl-3-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 62660157
1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea
CID 95258347
1-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-3-[(1R,2S)-2-hydroxycyclohexyl]urea
CID 97020554
3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95598545

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 95968273) is 1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is CCN(C[C@@H]1CCCO1)C(=O)N[C@@H](C)c1c(F)cccc1OC.
What is the InChIKey of 1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is PKOBPRIWZIPJQU-STQMWFEESA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-4-20(11-13-7-6-10-23-13)17(21)19-12(2)16-14(18)8-5-9-15(16)22-3/h5,8-9,12-13H,4,6-7,10-11H2,1-3H3,(H,19,21)/t12-,13-/m0/s1.
What are the key properties of 1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 324.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 95968273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).