1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea

C17H28N2O — CID 4205306

IUPAC1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C17H28N2O/c1-6-7-11-18-17(20)19-16-14(12(2)3)9-8-10-15(16)13(4)5/h8-10,12-13H,6-7,11H2,1-5H3,(H2,18,19,20)
InChIKeyASZSHDAHWRQXKK-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.86
Rot. Bonds6

About 1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea

1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 4205306) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID4205306
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C17H28N2O/c1-6-7-11-18-17(20)19-16-14(12(2)3)9-8-10-15(16)13(4)5/h8-10,12-13H,6-7,11H2,1-5H3,(H2,18,19,20)
InChIKeyASZSHDAHWRQXKK-UHFFFAOYSA-N
XLogP4.86
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Siduron
CID 16116
Isoproturon
CID 36679
Lidamidine
CID 47510
1-(2,6-Dimethylphenyl)-3-(imino(methylamino)methyl)uronium chloride
CID 47509
Atglistatin
CID 71699712
N-(2,6-bis(1-methylethyl)phenyl)-N'-((1-(4-(dimethylamino)phenyl)cyclopentyl)methyl)urea hydrochloride
CID 131678
Monodesmethylisoproturon
CID 182167
Recainam
CID 53084
1-Cyclohexyl-3-(P-tolyl)urea
CID 280350
1-Benzyl-1-methyl-3-phenylurea
CID 306455
Didesmethylisoproturon
CID 185831
Nevanimibe
CID 131679

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea (CID 4205306) is 1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCNC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is ASZSHDAHWRQXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-6-7-11-18-17(20)19-16-14(12(2)3)9-8-10-15(16)13(4)5/h8-10,12-13H,6-7,11H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea?
1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 276.42 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 4205306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).