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

C21H44N2O — CID 21468501

IUPAC1,1-diethyl-3,3-bis(2-ethylhexyl)urea
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)N(CC)CC
InChIInChI=1S/C21H44N2O/c1-7-13-15-19(9-3)17-23(21(24)22(11-5)12-6)18-20(10-4)16-14-8-2/h19-20H,7-18H2,1-6H3
InChIKeyBECVCONWPPSOIK-UHFFFAOYSA-N
MW340.60 g/mol
LogP6.18
Rot. Bonds14

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

1,1-diethyl-3,3-bis(2-ethylhexyl)urea (PubChem CID 21468501) has the molecular formula C21H44N2O and a molecular weight of 340.60 g/mol. Its IUPAC name is 1,1-diethyl-3,3-bis(2-ethylhexyl)urea.

Molecular Properties

Compound Name1,1-diethyl-3,3-bis(2-ethylhexyl)urea
PubChem CID21468501
Molecular FormulaC21H44N2O
Molecular Weight340.60 g/mol
Exact Mass340.35
IUPAC Name1,1-diethyl-3,3-bis(2-ethylhexyl)urea
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)N(CC)CC
InChIInChI=1S/C21H44N2O/c1-7-13-15-19(9-3)17-23(21(24)22(11-5)12-6)18-20(10-4)16-14-8-2/h19-20H,7-18H2,1-6H3
InChIKeyBECVCONWPPSOIK-UHFFFAOYSA-N
XLogP6.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.60
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,1-Diethyl-3,3-diheptylurea
CID 306065
N,N,N',N'-tetra-n-hexylurea
CID 22137880
1-(2-Cyclohexylethyl)-1,3,3-trimethylurea
CID 162403146
1,1-Diheptyl-3,3-dimethylurea
CID 306069
N,N'-Bis(2-ethylhexyl)urea
CID 17799922
3-Butyl-1,1-bis(2-ethylhexyl)urea
CID 19004855
1,1-Diethyl-3,3-dihexylurea
CID 20074336
1,1-Diethyl-3,3-dioctylurea
CID 20351750
1-[[4-[(Dimethylamino)methyl]cyclohexyl]methyl]-1,3,3-trimethylurea
CID 21334580
1,1-Bis(2-ethylhexyl)urea
CID 21997140
4-butyl-N,N-di(propan-2-yl)piperidine-1-carboxamide
CID 22970129
4-butyl-N,N-dimethylpiperidine-1-carboxamide
CID 22970130

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3,3-bis(2-ethylhexyl)urea?
The IUPAC name of 1,1-diethyl-3,3-bis(2-ethylhexyl)urea (CID 21468501) is 1,1-diethyl-3,3-bis(2-ethylhexyl)urea.
What is the SMILES notation for 1,1-diethyl-3,3-bis(2-ethylhexyl)urea?
The canonical SMILES for 1,1-diethyl-3,3-bis(2-ethylhexyl)urea is CCCCC(CC)CN(CC(CC)CCCC)C(=O)N(CC)CC.
What is the InChIKey of 1,1-diethyl-3,3-bis(2-ethylhexyl)urea?
The InChIKey is BECVCONWPPSOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2O/c1-7-13-15-19(9-3)17-23(21(24)22(11-5)12-6)18-20(10-4)16-14-8-2/h19-20H,7-18H2,1-6H3.
What are the key properties of 1,1-diethyl-3,3-bis(2-ethylhexyl)urea?
1,1-diethyl-3,3-bis(2-ethylhexyl)urea has a molecular weight of 340.60 g/mol, XLogP of 6.18, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3,3-bis(2-ethylhexyl)urea is sourced from PubChem (CID 21468501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).