1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea

C19H23Cl2N3O2 — CID 12861527

IUPAC1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea
SMILESCC(C)(C)NCC(O)c1cc(Cl)c(NC(=O)Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C19H23Cl2N3O2/c1-19(2,3)22-11-16(25)12-9-14(20)17(15(21)10-12)24-18(26)23-13-7-5-4-6-8-13/h4-10,16,22,25H,11H2,1-3H3,(H2,23,24,26)
InChIKeyXSDCGYCUWPRYLF-UHFFFAOYSA-N
MW396.32 g/mol
LogP5.06
Rot. Bonds5

About 1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea

1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea (PubChem CID 12861527) has the molecular formula C19H23Cl2N3O2 and a molecular weight of 396.32 g/mol. Its IUPAC name is 1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea
PubChem CID12861527
Molecular FormulaC19H23Cl2N3O2
Molecular Weight396.32 g/mol
Exact Mass395.12
IUPAC Name1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea
SMILESCC(C)(C)NCC(O)c1cc(Cl)c(NC(=O)Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C19H23Cl2N3O2/c1-19(2,3)22-11-16(25)12-9-14(20)17(15(21)10-12)24-18(26)23-13-7-5-4-6-8-13/h4-10,16,22,25H,11H2,1-3H3,(H2,23,24,26)
InChIKeyXSDCGYCUWPRYLF-UHFFFAOYSA-N
XLogP5.06
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.32
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]carbamate;hydrochloride
CID 12861514
4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid
CID 52933040
methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate
CID 12861510
1-(2-chloro-4,6-dimethylphenyl)-3-phenylurea
CID 731680
1-(4-chlorophenyl)-3-(2-hydroxy-2-phenylethyl)urea
CID 15933957
(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol
CID 667686
(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)ethanol
CID 39247269
3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride
CID 23205948
(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol;hydrochloride
CID 45357807
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid
CID 175330304
[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid
CID 139248407
3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid
CID 54199032

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea (CID 12861527) is 1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea is CC(C)(C)NCC(O)c1cc(Cl)c(NC(=O)Nc2ccccc2)c(Cl)c1.
What is the InChIKey of 1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea?
The InChIKey is XSDCGYCUWPRYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O2/c1-19(2,3)22-11-16(25)12-9-14(20)17(15(21)10-12)24-18(26)23-13-7-5-4-6-8-13/h4-10,16,22,25H,11H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea?
1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea has a molecular weight of 396.32 g/mol, XLogP of 5.06, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea is sourced from PubChem (CID 12861527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).