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

C14H22N4O — CID 13023382

IUPAC1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea
SMILESCCCC/N=C(\N)NC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C14H22N4O/c1-4-5-9-16-13(15)18-14(19)17-12-10(2)7-6-8-11(12)3/h6-8H,4-5,9H2,1-3H3,(H4,15,16,17,18,19)
InChIKeyUMKJHKDOHHYIEK-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.54
Rot. Bonds4

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

1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea (PubChem CID 13023382) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea
PubChem CID13023382
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea
SMILESCCCC/N=C(\N)NC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C14H22N4O/c1-4-5-9-16-13(15)18-14(19)17-12-10(2)7-6-8-11(12)3/h6-8H,4-5,9H2,1-3H3,(H4,15,16,17,18,19)
InChIKeyUMKJHKDOHHYIEK-UHFFFAOYSA-N
XLogP2.54
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.54
H-Bond Donors ≤ 53
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

bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea
CID 163626796
1-(2-chloro-6-methylphenyl)-3-(N'-ethylcarbamimidoyl)urea
CID 13023376
1-(2,6-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea chloride
CID 53351559
1-butyl-3-(N'-butylcarbamimidoyl)-1-(2,6-dimethylphenyl)urea
CID 152745111
(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine
CID 20543690
1-[N'-(2,6-diethylphenyl)carbamimidoyl]-3-(2,6-dimethylphenyl)urea
CID 135823938
1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride
CID 70615053
1-(2-ethyl-6-methylphenyl)-3-(N'-methylcarbamimidoyl)urea
CID 3049597
methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate
CID 134396237
(N'-butylcarbamimidoyl)urea
CID 10975769
1-(2,6-dimethylphenyl)-2-ethylguanidine
CID 62378906
1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea
CID 13326597

Frequently Asked Questions

What is the IUPAC name of 1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea (CID 13023382) is 1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea is CCCC/N=C(\N)NC(=O)Nc1c(C)cccc1C.
What is the InChIKey of 1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea?
The InChIKey is UMKJHKDOHHYIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-4-5-9-16-13(15)18-14(19)17-12-10(2)7-6-8-11(12)3/h6-8H,4-5,9H2,1-3H3,(H4,15,16,17,18,19).
What are the key properties of 1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea?
1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea has a molecular weight of 262.36 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 13023382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).