1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-pentylurea

C14H21ClN2O3 — CID 69009001

IUPAC1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1cc(Cl)cc(CCO)c1O
InChIInChI=1S/C14H21ClN2O3/c1-2-3-4-6-16-14(20)17-12-9-11(15)8-10(5-7-18)13(12)19/h8-9,18-19H,2-7H2,1H3,(H2,16,17,20)
InChIKeyZEOOZDOAKVJXRI-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.89
Rot. Bonds7

About 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-pentylurea

1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-pentylurea (PubChem CID 69009001) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-pentylurea
PubChem CID69009001
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1cc(Cl)cc(CCO)c1O
InChIInChI=1S/C14H21ClN2O3/c1-2-3-4-6-16-14(20)17-12-9-11(15)8-10(5-7-18)13(12)19/h8-9,18-19H,2-7H2,1H3,(H2,16,17,20)
InChIKeyZEOOZDOAKVJXRI-UHFFFAOYSA-N
XLogP2.89
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788
1-(2,4-dihydroxyphenyl)-3-pentylurea
CID 10060116
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
1-butyl-3-(3,5-dichloro-4-hydroxyphenyl)urea
CID 82884668
1-butyl-3-(3-chloro-2-hydroxyphenyl)urea
CID 174595887
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
1-(3,5-dichlorophenyl)-3-(4-hydroxybutyl)urea
CID 107143334
N'-(3,5-dichlorophenyl)-N-pentyloxamide
CID 4625739
1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea
CID 15667709
N-(3,5-dichloro-2-hydroxyphenyl)decanamide
CID 107675883
2-[2-(hexylcarbamoylamino)phenyl]-N,N-dimethylacetamide
CID 60577078

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-pentylurea?
The IUPAC name of 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-pentylurea (CID 69009001) is 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-pentylurea.
What is the SMILES notation for 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-pentylurea?
The canonical SMILES for 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-pentylurea is CCCCCNC(=O)Nc1cc(Cl)cc(CCO)c1O.
What is the InChIKey of 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-pentylurea?
The InChIKey is ZEOOZDOAKVJXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-2-3-4-6-16-14(20)17-12-9-11(15)8-10(5-7-18)13(12)19/h8-9,18-19H,2-7H2,1H3,(H2,16,17,20).
What are the key properties of 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-pentylurea?
1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-pentylurea has a molecular weight of 300.79 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-pentylurea is sourced from PubChem (CID 69009001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).