1-[2-(dibutylamino)ethyl]-3-tetradecylurea

C25H53N3O — CID 139652310

IUPAC1-[2-(dibutylamino)ethyl]-3-tetradecylurea
SMILESCCCCCCCCCCCCCCNC(=O)NCCN(CCCC)CCCC
InChIInChI=1S/C25H53N3O/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-26-25(29)27-21-24-28(22-8-5-2)23-9-6-3/h4-24H2,1-3H3,(H2,26,27,29)
InChIKeyXYVRECINLVEXTJ-UHFFFAOYSA-N
MW411.72 g/mol
LogP6.89
Rot. Bonds22

About 1-[2-(dibutylamino)ethyl]-3-tetradecylurea

1-[2-(dibutylamino)ethyl]-3-tetradecylurea (PubChem CID 139652310) has the molecular formula C25H53N3O and a molecular weight of 411.72 g/mol. Its IUPAC name is 1-[2-(dibutylamino)ethyl]-3-tetradecylurea.

Molecular Properties

Compound Name1-[2-(dibutylamino)ethyl]-3-tetradecylurea
PubChem CID139652310
Molecular FormulaC25H53N3O
Molecular Weight411.72 g/mol
Exact Mass411.42
IUPAC Name1-[2-(dibutylamino)ethyl]-3-tetradecylurea
SMILESCCCCCCCCCCCCCCNC(=O)NCCN(CCCC)CCCC
InChIInChI=1S/C25H53N3O/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-26-25(29)27-21-24-28(22-8-5-2)23-9-6-3/h4-24H2,1-3H3,(H2,26,27,29)
InChIKeyXYVRECINLVEXTJ-UHFFFAOYSA-N
XLogP6.89
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea
CID 10555741
1-butyl-3-octylurea
CID 17269600
N-[2-(dibutylamino)ethyl]dodecanamide
CID 23372327
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973
N'-[4-(dibutylamino)butyl]-N-dodecylbutanediamide
CID 146463199
1-propyl-3-tridecylurea
CID 10934987
1-dodecyl-3-[3-[3-(dodecylcarbamoylamino)propyl-methylamino]propyl]urea
CID 101389014
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-[3-(dimethylamino)propyl]-3-pentylurea
CID 108988347
1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea
CID 4984668
1-(2-aminoethyl)-3-pentylurea
CID 87091814
1-hexadecyl-3-(4-hydroxybutyl)urea
CID 170630543

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dibutylamino)ethyl]-3-tetradecylurea?
The IUPAC name of 1-[2-(dibutylamino)ethyl]-3-tetradecylurea (CID 139652310) is 1-[2-(dibutylamino)ethyl]-3-tetradecylurea.
What is the SMILES notation for 1-[2-(dibutylamino)ethyl]-3-tetradecylurea?
The canonical SMILES for 1-[2-(dibutylamino)ethyl]-3-tetradecylurea is CCCCCCCCCCCCCCNC(=O)NCCN(CCCC)CCCC.
What is the InChIKey of 1-[2-(dibutylamino)ethyl]-3-tetradecylurea?
The InChIKey is XYVRECINLVEXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53N3O/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-26-25(29)27-21-24-28(22-8-5-2)23-9-6-3/h4-24H2,1-3H3,(H2,26,27,29).
What are the key properties of 1-[2-(dibutylamino)ethyl]-3-tetradecylurea?
1-[2-(dibutylamino)ethyl]-3-tetradecylurea has a molecular weight of 411.72 g/mol, XLogP of 6.89, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dibutylamino)ethyl]-3-tetradecylurea is sourced from PubChem (CID 139652310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).