1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea

C23H20Cl2N2O3 — CID 42724352

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(CCc1ccc(Cl)cc1Cl)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H20Cl2N2O3/c24-18-8-7-17(20(25)13-18)10-11-27(23(28)26-19-4-2-1-3-5-19)14-16-6-9-21-22(12-16)30-15-29-21/h1-9,12-13H,10-11,14-15H2,(H,26,28)
InChIKeyDFWZZUYLHUWPTB-UHFFFAOYSA-N
MW443.33 g/mol
LogP6.00
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea

1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea (PubChem CID 42724352) has the molecular formula C23H20Cl2N2O3 and a molecular weight of 443.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea
PubChem CID42724352
Molecular FormulaC23H20Cl2N2O3
Molecular Weight443.33 g/mol
Exact Mass442.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(CCc1ccc(Cl)cc1Cl)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H20Cl2N2O3/c24-18-8-7-17(20(25)13-18)10-11-27(23(28)26-19-4-2-1-3-5-19)14-16-6-9-21-22(12-16)30-15-29-21/h1-9,12-13H,10-11,14-15H2,(H,26,28)
InChIKeyDFWZZUYLHUWPTB-UHFFFAOYSA-N
XLogP6.00
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.33
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea
CID 42725646
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 42723880
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42725101
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 42723877
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dichlorophenyl)-N-methylacetamide
CID 27863700
1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)urea
CID 42709110
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42725112
1-(1,3-benzodioxol-5-yl)-3-[2-(2,4-dichlorophenyl)ethyl]urea
CID 110372008
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
CID 42776726
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 42724357
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
CID 42723895

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea (CID 42724352) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea is O=C(Nc1ccccc1)N(CCc1ccc(Cl)cc1Cl)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea?
The InChIKey is DFWZZUYLHUWPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O3/c24-18-8-7-17(20(25)13-18)10-11-27(23(28)26-19-4-2-1-3-5-19)14-16-6-9-21-22(12-16)30-15-29-21/h1-9,12-13H,10-11,14-15H2,(H,26,28).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea?
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea has a molecular weight of 443.33 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea is sourced from PubChem (CID 42724352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).