3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea

C16H21ClN2O4 — CID 118762782

IUPAC3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea
SMILESCCc1oc2c(NC(=O)N(C)CC(O)CO)cc(Cl)cc2c1C
InChIInChI=1S/C16H21ClN2O4/c1-4-14-9(2)12-5-10(17)6-13(15(12)23-14)18-16(22)19(3)7-11(21)8-20/h5-6,11,20-21H,4,7-8H2,1-3H3,(H,18,22)
InChIKeyOHPMYZADIZTXRD-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.77
Rot. Bonds5

About 3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea

3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea (PubChem CID 118762782) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea.

Molecular Properties

Compound Name3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea
PubChem CID118762782
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea
SMILESCCc1oc2c(NC(=O)N(C)CC(O)CO)cc(Cl)cc2c1C
InChIInChI=1S/C16H21ClN2O4/c1-4-14-9(2)12-5-10(17)6-13(15(12)23-14)18-16(22)19(3)7-11(21)8-20/h5-6,11,20-21H,4,7-8H2,1-3H3,(H,18,22)
InChIKeyOHPMYZADIZTXRD-UHFFFAOYSA-N
XLogP2.77
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea?
The IUPAC name of 3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea (CID 118762782) is 3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea.
What is the SMILES notation for 3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea?
The canonical SMILES for 3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea is CCc1oc2c(NC(=O)N(C)CC(O)CO)cc(Cl)cc2c1C.
What is the InChIKey of 3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea?
The InChIKey is OHPMYZADIZTXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-4-14-9(2)12-5-10(17)6-13(15(12)23-14)18-16(22)19(3)7-11(21)8-20/h5-6,11,20-21H,4,7-8H2,1-3H3,(H,18,22).
What are the key properties of 3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea?
3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea has a molecular weight of 340.81 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea is sourced from PubChem (CID 118762782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).