3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea

C18H19FN2O2 — CID 52580861

IUPAC3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc(F)cc1)C(=O)NC[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C18H19FN2O2/c1-21(12-13-6-8-15(19)9-7-13)18(22)20-11-16-10-14-4-2-3-5-17(14)23-16/h2-9,16H,10-12H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyKSEOSTAVFURHKR-INIZCTEOSA-N
MW314.36 g/mol
LogP2.97
Rot. Bonds4

About 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea

3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea (PubChem CID 52580861) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
PubChem CID52580861
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc(F)cc1)C(=O)NC[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C18H19FN2O2/c1-21(12-13-6-8-15(19)9-7-13)18(22)20-11-16-10-14-4-2-3-5-17(14)23-16/h2-9,16H,10-12H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyKSEOSTAVFURHKR-INIZCTEOSA-N
XLogP2.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 35674467
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-methylurea
CID 51118248
3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307747
3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(furan-2-ylmethyl)-1-methylurea
CID 53497871
3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
CID 124868267
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233084
(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methylbutanamide
CID 79012981
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-fluoro-3-methylbenzamide
CID 80710892
N-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride
CID 139824743
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,2-diphenylacetamide
CID 71897392
1-cyclopropyl-3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(1R)-1-(2-fluorophenyl)ethyl]urea
CID 95972952
5-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)furan-2-carboxamide
CID 46400999

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea (CID 52580861) is 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea is CN(Cc1ccc(F)cc1)C(=O)NC[C@@H]1Cc2ccccc2O1.
What is the InChIKey of 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea?
The InChIKey is KSEOSTAVFURHKR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-21(12-13-6-8-15(19)9-7-13)18(22)20-11-16-10-14-4-2-3-5-17(14)23-16/h2-9,16H,10-12H2,1H3,(H,20,22)/t16-/m0/s1.
What are the key properties of 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea?
3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea has a molecular weight of 314.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 52580861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).