1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

C21H28N2O4 — CID 78857793

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESCCOc1ccc(CCNC(=O)NC2CCCc3occc32)cc1OCC
InChIInChI=1S/C21H28N2O4/c1-3-25-19-9-8-15(14-20(19)26-4-2)10-12-22-21(24)23-17-6-5-7-18-16(17)11-13-27-18/h8-9,11,13-14,17H,3-7,10,12H2,1-2H3,(H2,22,23,24)
InChIKeyRKYSJDIIXGAFPH-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.00
Rot. Bonds8

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (PubChem CID 78857793) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
PubChem CID78857793
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESCCOc1ccc(CCNC(=O)NC2CCCc3occc32)cc1OCC
InChIInChI=1S/C21H28N2O4/c1-3-25-19-9-8-15(14-20(19)26-4-2)10-12-22-21(24)23-17-6-5-7-18-16(17)11-13-27-18/h8-9,11,13-14,17H,3-7,10,12H2,1-2H3,(H2,22,23,24)
InChIKeyRKYSJDIIXGAFPH-UHFFFAOYSA-N
XLogP4.00
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea with MolForge

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Related Compounds

1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78882710
1-cyclopropyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108887610
1-(2-phenoxyethyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 86927702
3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide
CID 86924122
1-cyclohexyl-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891509
1-(4-ethylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78891853
N'-cyclohexyl-N-[2-(3,4-diethoxyphenyl)ethyl]oxamide
CID 108504420
N'-cycloheptyl-N-[2-(3,4-diethoxyphenyl)ethyl]oxamide
CID 108529732
1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 97244213
1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 99835825
1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108888179
1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108870429

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (CID 78857793) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is CCOc1ccc(CCNC(=O)NC2CCCc3occc32)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The InChIKey is RKYSJDIIXGAFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-25-19-9-8-15(14-20(19)26-4-2)10-12-22-21(24)23-17-6-5-7-18-16(17)11-13-27-18/h8-9,11,13-14,17H,3-7,10,12H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea has a molecular weight of 372.47 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is sourced from PubChem (CID 78857793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).