1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea

C13H18Cl2N2O — CID 108866426

IUPAC1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea
SMILESCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C13H18Cl2N2O/c1-5-17(13(2,3)4)12(18)16-9-6-7-10(14)11(15)8-9/h6-8H,5H2,1-4H3,(H,16,18)
InChIKeyABMCINORBGFNSA-UHFFFAOYSA-N
MW289.21 g/mol
LogP4.65
Rot. Bonds2

About 1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea

1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea (PubChem CID 108866426) has the molecular formula C13H18Cl2N2O and a molecular weight of 289.21 g/mol. Its IUPAC name is 1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea.

Molecular Properties

Compound Name1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea
PubChem CID108866426
Molecular FormulaC13H18Cl2N2O
Molecular Weight289.21 g/mol
Exact Mass288.08
IUPAC Name1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea
SMILESCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C13H18Cl2N2O/c1-5-17(13(2,3)4)12(18)16-9-6-7-10(14)11(15)8-9/h6-8H,5H2,1-4H3,(H,16,18)
InChIKeyABMCINORBGFNSA-UHFFFAOYSA-N
XLogP4.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-3-(3,4-dimethylphenyl)-1-ethylurea
CID 108894089
1-tert-butyl-1-ethyl-3-(3-hydroxyphenyl)urea
CID 108895856
3-(4-bromophenyl)-1-tert-butyl-1-ethylurea
CID 108869301
1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea
CID 21414083
3-(3,4-dichlorophenyl)-1-methyl-1-(methylamino)urea
CID 12537925
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea
CID 21414077
1-[(3,4-dichlorophenyl)carbamoyl]-1,3,3-trimethylurea
CID 12876090
3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea
CID 21414071
1-(2-amino-2-hydroxyiminoethyl)-3-(3,4-dichlorophenyl)-1-ethylurea
CID 76929020
3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea
CID 12906047

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea?
The IUPAC name of 1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea (CID 108866426) is 1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea.
What is the SMILES notation for 1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea?
The canonical SMILES for 1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea is CCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea?
The InChIKey is ABMCINORBGFNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O/c1-5-17(13(2,3)4)12(18)16-9-6-7-10(14)11(15)8-9/h6-8H,5H2,1-4H3,(H,16,18).
What are the key properties of 1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea?
1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea has a molecular weight of 289.21 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea is sourced from PubChem (CID 108866426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).