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

C19H22N2O3 — CID 35674467

IUPAC3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)NC[C@@H]2Cc3ccccc3O2)cc1
InChIInChI=1S/C19H22N2O3/c1-21(13-14-7-9-16(23-2)10-8-14)19(22)20-12-17-11-15-5-3-4-6-18(15)24-17/h3-10,17H,11-13H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyVKEDAKXTHPFPGH-KRWDZBQOSA-N
MW326.40 g/mol
LogP2.84
Rot. Bonds5

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

3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea (PubChem CID 35674467) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
PubChem CID35674467
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)NC[C@@H]2Cc3ccccc3O2)cc1
InChIInChI=1S/C19H22N2O3/c1-21(13-14-7-9-16(23-2)10-8-14)19(22)20-12-17-11-15-5-3-4-6-18(15)24-17/h3-10,17H,11-13H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyVKEDAKXTHPFPGH-KRWDZBQOSA-N
XLogP2.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
CID 52580861
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-(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-chloro-4-methoxyphenyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 86862834
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 91626598
1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 100752406
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111948853
N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]naphthalene-2-carboxamide
CID 92760795
3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307747
N-[(6-methoxynaphthalen-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51317174
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272728

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea (CID 35674467) is 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea is COc1ccc(CN(C)C(=O)NC[C@@H]2Cc3ccccc3O2)cc1.
What is the InChIKey of 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is VKEDAKXTHPFPGH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-21(13-14-7-9-16(23-2)10-8-14)19(22)20-12-17-11-15-5-3-4-6-18(15)24-17/h3-10,17H,11-13H2,1-2H3,(H,20,22)/t17-/m0/s1.
What are the key properties of 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea?
3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 326.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 35674467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).