1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea

C16H17BrClN3O3 — CID 166747530

IUPAC1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea
SMILESCCN(O)c1ccc(NC(=O)Nc2cc(Cl)ccc2CO)cc1Br
InChIInChI=1S/C16H17BrClN3O3/c1-2-21(24)15-6-5-12(8-13(15)17)19-16(23)20-14-7-11(18)4-3-10(14)9-22/h3-8,22,24H,2,9H2,1H3,(H2,19,20,23)
InChIKeyLKQGPAMQVFVQRG-UHFFFAOYSA-N
MW414.69 g/mol
LogP4.45
Rot. Bonds5

About 1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea

1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea (PubChem CID 166747530) has the molecular formula C16H17BrClN3O3 and a molecular weight of 414.69 g/mol. Its IUPAC name is 1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea
PubChem CID166747530
Molecular FormulaC16H17BrClN3O3
Molecular Weight414.69 g/mol
Exact Mass413.01
IUPAC Name1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea
SMILESCCN(O)c1ccc(NC(=O)Nc2cc(Cl)ccc2CO)cc1Br
InChIInChI=1S/C16H17BrClN3O3/c1-2-21(24)15-6-5-12(8-13(15)17)19-16(23)20-14-7-11(18)4-3-10(14)9-22/h3-8,22,24H,2,9H2,1H3,(H2,19,20,23)
InChIKeyLKQGPAMQVFVQRG-UHFFFAOYSA-N
XLogP4.45
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.69
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-2-(hydroxymethyl)phenyl]-3-(3-chlorophenyl)urea
CID 156854371
1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 166747604
1-(3-chlorophenyl)-3-[2-(hydroxymethyl)phenyl]urea
CID 4169533
1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea
CID 156854692
1-(3-amino-4-ethylphenyl)-3-(4-chlorophenyl)urea
CID 43551516
1-(4-acetylphenyl)-3-(2-bromo-5-chlorophenyl)urea
CID 81280665
1-(3-bromo-5-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethyl)phenyl]urea
CID 166747587
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
1-(4-bromo-2-ethylphenyl)-3-(5-chloro-2-methoxyphenyl)urea
CID 2211517
1-(5-chloro-2-methoxyphenyl)-3-(3,4-diethoxyphenyl)urea
CID 108875508
N-(2-bromo-5-chlorophenyl)-2-methylbutanamide
CID 81271698
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 2810421

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea (CID 166747530) is 1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea is CCN(O)c1ccc(NC(=O)Nc2cc(Cl)ccc2CO)cc1Br.
What is the InChIKey of 1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea?
The InChIKey is LKQGPAMQVFVQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN3O3/c1-2-21(24)15-6-5-12(8-13(15)17)19-16(23)20-14-7-11(18)4-3-10(14)9-22/h3-8,22,24H,2,9H2,1H3,(H2,19,20,23).
What are the key properties of 1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea?
1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea has a molecular weight of 414.69 g/mol, XLogP of 4.45, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 166747530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).