1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)urea

C21H28N2O4 — CID 2215009

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NCCc2ccc(OCC)c(OCC)c2)cc1
InChIInChI=1S/C21H28N2O4/c1-4-25-18-10-8-17(9-11-18)23-21(24)22-14-13-16-7-12-19(26-5-2)20(15-16)27-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyPGNJPBRSRULCBG-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.25
Rot. Bonds10

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)urea

1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)urea (PubChem CID 2215009) 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-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)urea
PubChem CID2215009
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NCCc2ccc(OCC)c(OCC)c2)cc1
InChIInChI=1S/C21H28N2O4/c1-4-25-18-10-8-17(9-11-18)23-21(24)22-14-13-16-7-12-19(26-5-2)20(15-16)27-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyPGNJPBRSRULCBG-UHFFFAOYSA-N
XLogP4.25
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)urea (CID 2215009) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)NCCc2ccc(OCC)c(OCC)c2)cc1.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)urea?
The InChIKey is PGNJPBRSRULCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-4-25-18-10-8-17(9-11-18)23-21(24)22-14-13-16-7-12-19(26-5-2)20(15-16)27-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)urea?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)urea has a molecular weight of 372.47 g/mol, XLogP of 4.25, 10 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-ethoxyphenyl)urea is sourced from PubChem (CID 2215009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).