1-cyclobutyl-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-methylphenyl)urea

C20H22Cl2N2O2 — CID 10111155

IUPAC1-cyclobutyl-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C1CCC1
InChIInChI=1S/C20H22Cl2N2O2/c1-13-5-2-3-8-18(13)23-20(26)24(15-6-4-7-15)12-19(25)14-9-10-16(21)17(22)11-14/h2-3,5,8-11,15,19,25H,4,6-7,12H2,1H3,(H,23,26)/t19-/m1/s1
InChIKeyWTCHRINPFMGOQS-LJQANCHMSA-N
MW393.31 g/mol
LogP5.42
Rot. Bonds5

About 1-cyclobutyl-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-methylphenyl)urea

1-cyclobutyl-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-methylphenyl)urea (PubChem CID 10111155) has the molecular formula C20H22Cl2N2O2 and a molecular weight of 393.31 g/mol. Its IUPAC name is 1-cyclobutyl-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-cyclobutyl-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-methylphenyl)urea
PubChem CID10111155
Molecular FormulaC20H22Cl2N2O2
Molecular Weight393.31 g/mol
Exact Mass392.11
IUPAC Name1-cyclobutyl-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C1CCC1
InChIInChI=1S/C20H22Cl2N2O2/c1-13-5-2-3-8-18(13)23-20(26)24(15-6-4-7-15)12-19(25)14-9-10-16(21)17(22)11-14/h2-3,5,8-11,15,19,25H,4,6-7,12H2,1H3,(H,23,26)/t19-/m1/s1
InChIKeyWTCHRINPFMGOQS-LJQANCHMSA-N
XLogP5.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-cyclobutyl-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-methylphenyl)urea (CID 10111155) is 1-cyclobutyl-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-cyclobutyl-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-cyclobutyl-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C1CCC1.
What is the InChIKey of 1-cyclobutyl-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-methylphenyl)urea?
The InChIKey is WTCHRINPFMGOQS-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2/c1-13-5-2-3-8-18(13)23-20(26)24(15-6-4-7-15)12-19(25)14-9-10-16(21)17(22)11-14/h2-3,5,8-11,15,19,25H,4,6-7,12H2,1H3,(H,23,26)/t19-/m1/s1.
What are the key properties of 1-cyclobutyl-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-methylphenyl)urea?
1-cyclobutyl-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-methylphenyl)urea has a molecular weight of 393.31 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 10111155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).