1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea

C18H30N4O — CID 152745111

IUPAC1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea
SMILESCCCC/N=C(\N)NC(=O)N(CCCC)c1c(C)cccc1C
InChIInChI=1S/C18H30N4O/c1-5-7-12-20-17(19)21-18(23)22(13-8-6-2)16-14(3)10-9-11-15(16)4/h9-11H,5-8,12-13H2,1-4H3,(H3,19,20,21,23)
InChIKeyGHYFZUJLZMZLNG-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.73
Rot. Bonds7

About 1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea

1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea (PubChem CID 152745111) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea
PubChem CID152745111
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea
SMILESCCCC/N=C(\N)NC(=O)N(CCCC)c1c(C)cccc1C
InChIInChI=1S/C18H30N4O/c1-5-7-12-20-17(19)21-18(23)22(13-8-6-2)16-14(3)10-9-11-15(16)4/h9-11H,5-8,12-13H2,1-4H3,(H3,19,20,21,23)
InChIKeyGHYFZUJLZMZLNG-UHFFFAOYSA-N
XLogP3.73
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea
CID 13023382
(N'-butylcarbamimidoyl)urea
CID 10975769
bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea
CID 163626796
(2R)-N-butyl-2-(butylamino)-N-(2,6-dimethylphenyl)propanamide
CID 129362140
N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide
CID 91609124
1,1-dibutyl-3-(2,3-dimethylphenyl)urea
CID 4157557
2-methyl-N-[N'-(3-phenylpropyl)carbamimidoyl]benzamide
CID 22149221
N,N-dibutyl-2,6-dimethylaniline
CID 100917562
2-(N-butyl-2,6-dimethylanilino)acetic acid
CID 70523959
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride
CID 176543735
1-[N'-[8-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]octyl]carbamimidoyl]-2-hexylguanidine
CID 90672033

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea (CID 152745111) is 1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea is CCCC/N=C(\N)NC(=O)N(CCCC)c1c(C)cccc1C.
What is the InChIKey of 1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea?
The InChIKey is GHYFZUJLZMZLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-5-7-12-20-17(19)21-18(23)22(13-8-6-2)16-14(3)10-9-11-15(16)4/h9-11H,5-8,12-13H2,1-4H3,(H3,19,20,21,23).
What are the key properties of 1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea?
1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea has a molecular weight of 318.47 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 152745111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).