3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea

C22H28Cl2N2O3 — CID 42709219

IUPAC3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCCCCNC(=O)N(CCc1ccc(Cl)cc1Cl)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H28Cl2N2O3/c1-4-5-11-25-22(27)26(12-10-17-7-8-18(23)14-19(17)24)15-16-6-9-20(28-2)21(13-16)29-3/h6-9,13-14H,4-5,10-12,15H2,1-3H3,(H,25,27)
InChIKeyPADHQLVMUJNPHU-UHFFFAOYSA-N
MW439.38 g/mol
LogP5.57
Rot. Bonds10

About 3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea

3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 42709219) has the molecular formula C22H28Cl2N2O3 and a molecular weight of 439.38 g/mol. Its IUPAC name is 3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea
PubChem CID42709219
Molecular FormulaC22H28Cl2N2O3
Molecular Weight439.38 g/mol
Exact Mass438.15
IUPAC Name3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCCCCNC(=O)N(CCc1ccc(Cl)cc1Cl)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H28Cl2N2O3/c1-4-5-11-25-22(27)26(12-10-17-7-8-18(23)14-19(17)24)15-16-6-9-20(28-2)21(13-16)29-3/h6-9,13-14H,4-5,10-12,15H2,1-3H3,(H,25,27)
InChIKeyPADHQLVMUJNPHU-UHFFFAOYSA-N
XLogP5.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate
CID 42709217
1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42705085
1-[2-(2,4-dichlorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108989707
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea
CID 108891350
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]furan-2-carboxamide
CID 42701738
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 42709089
1-[(2,4-dichlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157404
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-ethoxyphenyl)methyl]pentanamide
CID 42709118
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 42701741
3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 144669432
3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea
CID 15675522
4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-N-pentylbenzamide
CID 7964266

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea?
The IUPAC name of 3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea (CID 42709219) is 3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea is CCCCNC(=O)N(CCc1ccc(Cl)cc1Cl)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea?
The InChIKey is PADHQLVMUJNPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2O3/c1-4-5-11-25-22(27)26(12-10-17-7-8-18(23)14-19(17)24)15-16-6-9-20(28-2)21(13-16)29-3/h6-9,13-14H,4-5,10-12,15H2,1-3H3,(H,25,27).
What are the key properties of 3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea?
3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 439.38 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 42709219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).