1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

C17H19ClN2O2 — CID 86927691

IUPAC1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESCN(Cc1ccc(Cl)cc1)C(=O)NC1CCCc2occc21
InChIInChI=1S/C17H19ClN2O2/c1-20(11-12-5-7-13(18)8-6-12)17(21)19-15-3-2-4-16-14(15)9-10-22-16/h5-10,15H,2-4,11H2,1H3,(H,19,21)
InChIKeyXMGIRDDUEFCZDB-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.15
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (PubChem CID 86927691) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
PubChem CID86927691
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESCN(Cc1ccc(Cl)cc1)C(=O)NC1CCCc2occc21
InChIInChI=1S/C17H19ClN2O2/c1-20(11-12-5-7-13(18)8-6-12)17(21)19-15-3-2-4-16-14(15)9-10-22-16/h5-10,15H,2-4,11H2,1H3,(H,19,21)
InChIKeyXMGIRDDUEFCZDB-UHFFFAOYSA-N
XLogP4.15
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (CID 86927691) is 1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is CN(Cc1ccc(Cl)cc1)C(=O)NC1CCCc2occc21.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The InChIKey is XMGIRDDUEFCZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-20(11-12-5-7-13(18)8-6-12)17(21)19-15-3-2-4-16-14(15)9-10-22-16/h5-10,15H,2-4,11H2,1H3,(H,19,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea has a molecular weight of 318.80 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is sourced from PubChem (CID 86927691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).