1-(2,6-dichloro-4-hydroxy-3-methoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea

C13H18Cl2N4O3 — CID 54164619

IUPAC1-(2,6-dichloro-4-hydroxy-3-methoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea
SMILESCC/N=C(\NCC)NC(=O)Nc1c(Cl)cc(O)c(OC)c1Cl
InChIInChI=1S/C13H18Cl2N4O3/c1-4-16-12(17-5-2)19-13(21)18-10-7(14)6-8(20)11(22-3)9(10)15/h6,20H,4-5H2,1-3H3,(H3,16,17,18,19,21)
InChIKeyOQTVSIOFOZUTDP-UHFFFAOYSA-N
MW349.22 g/mol
LogP2.81
Rot. Bonds4

About 1-(2,6-dichloro-4-hydroxy-3-methoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea

1-(2,6-dichloro-4-hydroxy-3-methoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea (PubChem CID 54164619) has the molecular formula C13H18Cl2N4O3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-hydroxy-3-methoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea.

Molecular Properties

Compound Name1-(2,6-dichloro-4-hydroxy-3-methoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea
PubChem CID54164619
Molecular FormulaC13H18Cl2N4O3
Molecular Weight349.22 g/mol
Exact Mass348.08
IUPAC Name1-(2,6-dichloro-4-hydroxy-3-methoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea
SMILESCC/N=C(\NCC)NC(=O)Nc1c(Cl)cc(O)c(OC)c1Cl
InChIInChI=1S/C13H18Cl2N4O3/c1-4-16-12(17-5-2)19-13(21)18-10-7(14)6-8(20)11(22-3)9(10)15/h6,20H,4-5H2,1-3H3,(H3,16,17,18,19,21)
InChIKeyOQTVSIOFOZUTDP-UHFFFAOYSA-N
XLogP2.81
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-6-methyl-4-phenylmethoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea
CID 54263720
1-(2,6-dichloro-3,4-dimethoxyphenyl)-3-(N'-methylcarbamimidoyl)urea
CID 88689423
N-(3-acetyl-2,6-dichloro-4-hydroxyphenyl)acetamide
CID 134159183
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111197712
1-(2-chloro-6-methylphenyl)-3-(N'-ethylcarbamimidoyl)urea
CID 13023376
3,5-dichloro-N-[3-(ethylcarbamoyl)phenyl]-4-methoxybenzamide
CID 51217682
1-[1-(2,4-dichlorophenyl)ethyl]-2,3-diethylguanidine;hydroiodide
CID 111310127
3-chloro-4-ethoxy-N-ethyl-5-methoxybenzamide
CID 4019804
1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one
CID 117329472
3-chloro-N-ethyl-4,5-dihydroxybenzamide
CID 144617791
1-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)ethanone
CID 117311544
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925925

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-hydroxy-3-methoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea?
The IUPAC name of 1-(2,6-dichloro-4-hydroxy-3-methoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea (CID 54164619) is 1-(2,6-dichloro-4-hydroxy-3-methoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea.
What is the SMILES notation for 1-(2,6-dichloro-4-hydroxy-3-methoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea?
The canonical SMILES for 1-(2,6-dichloro-4-hydroxy-3-methoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea is CC/N=C(\NCC)NC(=O)Nc1c(Cl)cc(O)c(OC)c1Cl.
What is the InChIKey of 1-(2,6-dichloro-4-hydroxy-3-methoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea?
The InChIKey is OQTVSIOFOZUTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N4O3/c1-4-16-12(17-5-2)19-13(21)18-10-7(14)6-8(20)11(22-3)9(10)15/h6,20H,4-5H2,1-3H3,(H3,16,17,18,19,21).
What are the key properties of 1-(2,6-dichloro-4-hydroxy-3-methoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea?
1-(2,6-dichloro-4-hydroxy-3-methoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea has a molecular weight of 349.22 g/mol, XLogP of 2.81, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-hydroxy-3-methoxyphenyl)-3-(N,N'-diethylcarbamimidoyl)urea is sourced from PubChem (CID 54164619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).