1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride

C16H27ClN4O — CID 135599694

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride
SMILESCCCCCCN/N=C/NC(=O)Nc1c(C)cccc1C.Cl
InChIInChI=1S/C16H26N4O.ClH/c1-4-5-6-7-11-18-19-12-17-16(21)20-15-13(2)9-8-10-14(15)3;/h8-10,12,18H,4-7,11H2,1-3H3,(H2,17,19,20,21);1H
InChIKeySUROTNBOVHTUFM-UHFFFAOYSA-N
MW326.87 g/mol
LogP3.96
Rot. Bonds8

About 1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride

1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride (PubChem CID 135599694) has the molecular formula C16H27ClN4O and a molecular weight of 326.87 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride
PubChem CID135599694
Molecular FormulaC16H27ClN4O
Molecular Weight326.87 g/mol
Exact Mass326.19
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride
SMILESCCCCCCN/N=C/NC(=O)Nc1c(C)cccc1C.Cl
InChIInChI=1S/C16H26N4O.ClH/c1-4-5-6-7-11-18-19-12-17-16(21)20-15-13(2)9-8-10-14(15)3;/h8-10,12,18H,4-7,11H2,1-3H3,(H2,17,19,20,21);1H
InChIKeySUROTNBOVHTUFM-UHFFFAOYSA-N
XLogP3.96
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylphenyl)-3-[(ethylhydrazinylidene)methyl]urea;hydrochloride
CID 168664992
1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea
CID 135599697
1-(2-bromo-6-methylphenyl)-3-[(ethylhydrazinylidene)methyl]urea;hydrochloride
CID 168665014
1-(2-bromo-6-methylphenyl)-3-[(ethylhydrazinylidene)methyl]urea
CID 168665015
1-[(ethylhydrazinylidene)methyl]-3-(2-methoxy-6-methylphenyl)urea;hydrochloride
CID 168664999
1-(2,6-dimethylphenyl)-3-[[ethyl(methyl)hydrazinylidene]methyl]urea;hydrochloride
CID 168664869
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea
CID 13023382
octadecyl N-(2,6-dimethylphenyl)carbamate
CID 10002058
4-(decanoylamino)-N-(2,6-dimethylphenyl)benzamide
CID 3669912
1-(2,6-dimethylphenyl)-3-(2-methylprop-1-enyl)urea
CID 108910047
N-(2-ethyl-6-methylphenyl)tetradecanamide
CID 54789893

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride (CID 135599694) is 1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride is CCCCCCN/N=C/NC(=O)Nc1c(C)cccc1C.Cl.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride?
The InChIKey is SUROTNBOVHTUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.ClH/c1-4-5-6-7-11-18-19-12-17-16(21)20-15-13(2)9-8-10-14(15)3;/h8-10,12,18H,4-7,11H2,1-3H3,(H2,17,19,20,21);1H.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride?
1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride is sourced from PubChem (CID 135599694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).