1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride

C14H23ClN4O — CID 3052328

IUPAC1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride
SMILESCCc1cccc(CC)c1N(C)C(=O)N/C(N)=N/C.Cl
InChIInChI=1S/C14H22N4O.ClH/c1-5-10-8-7-9-11(6-2)12(10)18(4)14(19)17-13(15)16-3;/h7-9H,5-6H2,1-4H3,(H3,15,16,17,19);1H
InChIKeyDFCHWFDTEKCPFF-UHFFFAOYSA-N
MW298.82 g/mol
LogP2.32
Rot. Bonds3

About 1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride

1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride (PubChem CID 3052328) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride
PubChem CID3052328
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride
SMILESCCc1cccc(CC)c1N(C)C(=O)N/C(N)=N/C.Cl
InChIInChI=1S/C14H22N4O.ClH/c1-5-10-8-7-9-11(6-2)12(10)18(4)14(19)17-13(15)16-3;/h7-9H,5-6H2,1-4H3,(H3,15,16,17,19);1H
InChIKeyDFCHWFDTEKCPFF-UHFFFAOYSA-N
XLogP2.32
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride?
The IUPAC name of 1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride (CID 3052328) is 1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride.
What is the SMILES notation for 1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride?
The canonical SMILES for 1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride is CCc1cccc(CC)c1N(C)C(=O)N/C(N)=N/C.Cl.
What is the InChIKey of 1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride?
The InChIKey is DFCHWFDTEKCPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O.ClH/c1-5-10-8-7-9-11(6-2)12(10)18(4)14(19)17-13(15)16-3;/h7-9H,5-6H2,1-4H3,(H3,15,16,17,19);1H.
What are the key properties of 1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride?
1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride has a molecular weight of 298.82 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride is sourced from PubChem (CID 3052328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).