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

C22H30N2O4 — CID 108878449

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea
SMILESCCOc1ccc(CCNC(=O)NCOc2cccc(C)c2C)cc1OCC
InChIInChI=1S/C22H30N2O4/c1-5-26-20-11-10-18(14-21(20)27-6-2)12-13-23-22(25)24-15-28-19-9-7-8-16(3)17(19)4/h7-11,14H,5-6,12-13,15H2,1-4H3,(H2,23,24,25)
InChIKeyUNNLNOZIAXVITP-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.98
Rot. Bonds10

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

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea (PubChem CID 108878449) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea
PubChem CID108878449
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea
SMILESCCOc1ccc(CCNC(=O)NCOc2cccc(C)c2C)cc1OCC
InChIInChI=1S/C22H30N2O4/c1-5-26-20-11-10-18(14-21(20)27-6-2)12-13-23-22(25)24-15-28-19-9-7-8-16(3)17(19)4/h7-11,14H,5-6,12-13,15H2,1-4H3,(H2,23,24,25)
InChIKeyUNNLNOZIAXVITP-UHFFFAOYSA-N
XLogP3.98
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877150
1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108878491
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(methoxymethyl)urea
CID 108893630
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108878076
1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108888179
1-[2-(4-chlorophenyl)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877443
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108891954
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
1-[2-(2-chlorophenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878554
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethenylurea
CID 108909248
1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878398
1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 3705348

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea (CID 108878449) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea is CCOc1ccc(CCNC(=O)NCOc2cccc(C)c2C)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea?
The InChIKey is UNNLNOZIAXVITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-5-26-20-11-10-18(14-21(20)27-6-2)12-13-23-22(25)24-15-28-19-9-7-8-16(3)17(19)4/h7-11,14H,5-6,12-13,15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea has a molecular weight of 386.49 g/mol, XLogP of 3.98, 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-[(2,3-dimethylphenoxy)methyl]urea is sourced from PubChem (CID 108878449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).