1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea

C22H29ClN2O4 — CID 108878076

IUPAC1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
SMILESCCOc1ccc(CCNC(=O)NCOc2cc(C)c(Cl)c(C)c2)cc1OCC
InChIInChI=1S/C22H29ClN2O4/c1-5-27-19-8-7-17(13-20(19)28-6-2)9-10-24-22(26)25-14-29-18-11-15(3)21(23)16(4)12-18/h7-8,11-13H,5-6,9-10,14H2,1-4H3,(H2,24,25,26)
InChIKeyIAEDYWQGVKYNNT-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.63
Rot. Bonds10

About 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea

1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea (PubChem CID 108878076) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
PubChem CID108878076
Molecular FormulaC22H29ClN2O4
Molecular Weight420.94 g/mol
Exact Mass420.18
IUPAC Name1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
SMILESCCOc1ccc(CCNC(=O)NCOc2cc(C)c(Cl)c(C)c2)cc1OCC
InChIInChI=1S/C22H29ClN2O4/c1-5-27-19-8-7-17(13-20(19)28-6-2)9-10-24-22(26)25-14-29-18-11-15(3)21(23)16(4)12-18/h7-8,11-13H,5-6,9-10,14H2,1-4H3,(H2,24,25,26)
InChIKeyIAEDYWQGVKYNNT-UHFFFAOYSA-N
XLogP4.63
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878449
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108891954
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(methoxymethyl)urea
CID 108893630
1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108888179
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877150
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
1-[2-(4-chlorophenyl)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877443
1-[(4-ethoxyphenoxy)methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108890945
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 43244618
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethenylurea
CID 108909248
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-diethoxyphenyl)methyl]propanamide
CID 132662629
1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891565

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea?
The IUPAC name of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea (CID 108878076) is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea is CCOc1ccc(CCNC(=O)NCOc2cc(C)c(Cl)c(C)c2)cc1OCC.
What is the InChIKey of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea?
The InChIKey is IAEDYWQGVKYNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O4/c1-5-27-19-8-7-17(13-20(19)28-6-2)9-10-24-22(26)25-14-29-18-11-15(3)21(23)16(4)12-18/h7-8,11-13H,5-6,9-10,14H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea?
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea has a molecular weight of 420.94 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea is sourced from PubChem (CID 108878076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).