3-butyl-1,1-bis(2-ethylhexyl)urea

C21H44N2O — CID 19004855

IUPAC3-butyl-1,1-bis(2-ethylhexyl)urea
SMILESCCCCNC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C21H44N2O/c1-6-11-14-19(9-4)17-23(21(24)22-16-13-8-3)18-20(10-5)15-12-7-2/h19-20H,6-18H2,1-5H3,(H,22,24)
InChIKeyZQUAWGMYCUEGNP-UHFFFAOYSA-N
MW340.60 g/mol
LogP6.23
Rot. Bonds15

About 3-butyl-1,1-bis(2-ethylhexyl)urea

3-butyl-1,1-bis(2-ethylhexyl)urea (PubChem CID 19004855) has the molecular formula C21H44N2O and a molecular weight of 340.60 g/mol. Its IUPAC name is 3-butyl-1,1-bis(2-ethylhexyl)urea.

Molecular Properties

Compound Name3-butyl-1,1-bis(2-ethylhexyl)urea
PubChem CID19004855
Molecular FormulaC21H44N2O
Molecular Weight340.60 g/mol
Exact Mass340.35
IUPAC Name3-butyl-1,1-bis(2-ethylhexyl)urea
SMILESCCCCNC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C21H44N2O/c1-6-11-14-19(9-4)17-23(21(24)22-16-13-8-3)18-20(10-5)15-12-7-2/h19-20H,6-18H2,1-5H3,(H,22,24)
InChIKeyZQUAWGMYCUEGNP-UHFFFAOYSA-N
XLogP6.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.60
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Dodecyl-3-(2-methylpropyl)urea
CID 22731249
N-Cyclohexyl-N'-(3-propylhexan-2-yl)carbamimidic acid
CID 3040316
N-Methyl-N-(9-methyldecyl) urea (1)
CID 91937239
1-(2-Cyclohexylethyl)-3-(3-cyclohexylpropyl)urea
CID 137631914
N-Methyl-N-(11-methyldodecyl) urea (3)
CID 91937241
N-(2-Ethylhexyl)urea
CID 533894
3-[[3-[(Diethylcarbamoylamino)methyl]-2,2-dimethylcyclobutyl]methyl]-1,1-diethylurea
CID 4279105
1,1-Dimethyl-3-(3-methylcyclohexyl)urea
CID 112684551
4-methyl-~{N}-[(~{E})-oct-5-enyl]piperidine-1-carboxamide
CID 116657031
4-methyl-N-undecylpiperidine-1-carboxamide
CID 162639270
N,N-di-isopropyl-N'-isoamyl-N'-diethylamino ethyl urea
CID 129718764
5-Methylheptylurea
CID 152482036

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,1-bis(2-ethylhexyl)urea?
The IUPAC name of 3-butyl-1,1-bis(2-ethylhexyl)urea (CID 19004855) is 3-butyl-1,1-bis(2-ethylhexyl)urea.
What is the SMILES notation for 3-butyl-1,1-bis(2-ethylhexyl)urea?
The canonical SMILES for 3-butyl-1,1-bis(2-ethylhexyl)urea is CCCCNC(=O)N(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of 3-butyl-1,1-bis(2-ethylhexyl)urea?
The InChIKey is ZQUAWGMYCUEGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2O/c1-6-11-14-19(9-4)17-23(21(24)22-16-13-8-3)18-20(10-5)15-12-7-2/h19-20H,6-18H2,1-5H3,(H,22,24).
What are the key properties of 3-butyl-1,1-bis(2-ethylhexyl)urea?
3-butyl-1,1-bis(2-ethylhexyl)urea has a molecular weight of 340.60 g/mol, XLogP of 6.23, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,1-bis(2-ethylhexyl)urea is sourced from PubChem (CID 19004855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).