1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea

C13H19ClN2O3 — CID 174580390

IUPAC1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea
SMILESCCCCNC(=O)Nc1cc(Cl)c(O)c(C(C)O)c1
InChIInChI=1S/C13H19ClN2O3/c1-3-4-5-15-13(19)16-9-6-10(8(2)17)12(18)11(14)7-9/h6-8,17-18H,3-5H2,1-2H3,(H2,15,16,19)
InChIKeyNTJRAXYNHUONHW-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.02
Rot. Bonds5

About 1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea

1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea (PubChem CID 174580390) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea
PubChem CID174580390
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea
SMILESCCCCNC(=O)Nc1cc(Cl)c(O)c(C(C)O)c1
InChIInChI=1S/C13H19ClN2O3/c1-3-4-5-15-13(19)16-9-6-10(8(2)17)12(18)11(14)7-9/h6-8,17-18H,3-5H2,1-2H3,(H2,15,16,19)
InChIKeyNTJRAXYNHUONHW-UHFFFAOYSA-N
XLogP3.02
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(3,5-dichloro-4-hydroxyphenyl)urea
CID 82884668
ethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate
CID 69010613
1-butyl-3-(3,5-dimethoxyphenyl)urea
CID 47103671
1-butyl-3-(3-chloro-2-hydroxyphenyl)urea
CID 174595887
1-butyl-3-(2-chloro-4,6-difluorophenyl)urea
CID 115871717
3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide
CID 47223827
1-butyl-3-(3,4,5-trimethoxyphenyl)urea
CID 47103391
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
2-chloro-4-(hexylcarbamoylamino)-N-methylbenzamide
CID 60543564
1-(3-chlorophenyl)-3-undecylurea
CID 4294975

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea?
The IUPAC name of 1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea (CID 174580390) is 1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea.
What is the SMILES notation for 1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea?
The canonical SMILES for 1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea is CCCCNC(=O)Nc1cc(Cl)c(O)c(C(C)O)c1.
What is the InChIKey of 1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea?
The InChIKey is NTJRAXYNHUONHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-3-4-5-15-13(19)16-9-6-10(8(2)17)12(18)11(14)7-9/h6-8,17-18H,3-5H2,1-2H3,(H2,15,16,19).
What are the key properties of 1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea?
1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea has a molecular weight of 286.76 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea is sourced from PubChem (CID 174580390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).