3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride

C14H23ClN4O — CID 3052260

IUPAC3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride
SMILESCCc1cccc(CC)c1N(CC)C(=O)N=C(N)N.Cl
InChIInChI=1S/C14H22N4O.ClH/c1-4-10-8-7-9-11(5-2)12(10)18(6-3)14(19)17-13(15)16;/h7-9H,4-6H2,1-3H3,(H4,15,16,17,19);1H
InChIKeyIHYHZYOHSMYZQS-UHFFFAOYSA-N
MW298.82 g/mol
LogP2.45
Rot. Bonds4

About 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride

3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride (PubChem CID 3052260) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride
PubChem CID3052260
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride
SMILESCCc1cccc(CC)c1N(CC)C(=O)N=C(N)N.Cl
InChIInChI=1S/C14H22N4O.ClH/c1-4-10-8-7-9-11(5-2)12(10)18(6-3)14(19)17-13(15)16;/h7-9H,4-6H2,1-3H3,(H4,15,16,17,19);1H
InChIKeyIHYHZYOHSMYZQS-UHFFFAOYSA-N
XLogP2.45
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea
CID 23348826
3-amino-N-(2,6-diethylphenyl)-N-ethylpropanamide
CID 28795326
3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine
CID 22769649
2-chloro-N-(2,6-diethylphenyl)-N-ethylacetamide
CID 163807844
1-(4-bromo-2-methylphenyl)-3-(diaminomethylidene)-1-ethylurea
CID 23348818
1-(2,6-diethylphenyl)-1-methyl-3-(N'-methylcarbamimidoyl)urea;hydrochloride
CID 3052328
ethyl 2-(N-(2-ethoxy-2-oxoethyl)-2,6-diethylanilino)acetate
CID 57065804
3-(N-acetyl-2,6-diethylanilino)-N-ethyl-N-phenylpropanamide
CID 113126202
[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl] acetate
CID 165437646
1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea
CID 22769635
2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide
CID 178055340
3-(diaminomethylidene)-1-ethyl-1-(3-methylphenyl)guanidine
CID 115563267

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride?
The IUPAC name of 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride (CID 3052260) is 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride.
What is the SMILES notation for 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride?
The canonical SMILES for 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride is CCc1cccc(CC)c1N(CC)C(=O)N=C(N)N.Cl.
What is the InChIKey of 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride?
The InChIKey is IHYHZYOHSMYZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O.ClH/c1-4-10-8-7-9-11(5-2)12(10)18(6-3)14(19)17-13(15)16;/h7-9H,4-6H2,1-3H3,(H4,15,16,17,19);1H.
What are the key properties of 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride?
3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride has a molecular weight of 298.82 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride is sourced from PubChem (CID 3052260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).