1,1-dibutyl-3-[6-(dibutylcarbamoylamino)hexyl]urea

C24H50N4O2 — CID 3357811

IUPAC1,1-dibutyl-3-[6-(dibutylcarbamoylamino)hexyl]urea
SMILESCCCCN(CCCC)C(=O)NCCCCCCNC(=O)N(CCCC)CCCC
InChIInChI=1S/C24H50N4O2/c1-5-9-19-27(20-10-6-2)23(29)25-17-15-13-14-16-18-26-24(30)28(21-11-7-3)22-12-8-4/h5-22H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyZANFZAOFMKFGQZ-UHFFFAOYSA-N
MW426.69 g/mol
LogP5.77
Rot. Bonds19

About 1,1-dibutyl-3-[6-(dibutylcarbamoylamino)hexyl]urea

1,1-dibutyl-3-[6-(dibutylcarbamoylamino)hexyl]urea (PubChem CID 3357811) has the molecular formula C24H50N4O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is 1,1-dibutyl-3-[6-(dibutylcarbamoylamino)hexyl]urea.

Molecular Properties

Compound Name1,1-dibutyl-3-[6-(dibutylcarbamoylamino)hexyl]urea
PubChem CID3357811
Molecular FormulaC24H50N4O2
Molecular Weight426.69 g/mol
Exact Mass426.39
IUPAC Name1,1-dibutyl-3-[6-(dibutylcarbamoylamino)hexyl]urea
SMILESCCCCN(CCCC)C(=O)NCCCCCCNC(=O)N(CCCC)CCCC
InChIInChI=1S/C24H50N4O2/c1-5-9-19-27(20-10-6-2)23(29)25-17-15-13-14-16-18-26-24(30)28(21-11-7-3)22-12-8-4/h5-22H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyZANFZAOFMKFGQZ-UHFFFAOYSA-N
XLogP5.77
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 55.77
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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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-[6-(dibutylcarbamoylamino)hexyl]urea?
The IUPAC name of 1,1-dibutyl-3-[6-(dibutylcarbamoylamino)hexyl]urea (CID 3357811) is 1,1-dibutyl-3-[6-(dibutylcarbamoylamino)hexyl]urea.
What is the SMILES notation for 1,1-dibutyl-3-[6-(dibutylcarbamoylamino)hexyl]urea?
The canonical SMILES for 1,1-dibutyl-3-[6-(dibutylcarbamoylamino)hexyl]urea is CCCCN(CCCC)C(=O)NCCCCCCNC(=O)N(CCCC)CCCC.
What is the InChIKey of 1,1-dibutyl-3-[6-(dibutylcarbamoylamino)hexyl]urea?
The InChIKey is ZANFZAOFMKFGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N4O2/c1-5-9-19-27(20-10-6-2)23(29)25-17-15-13-14-16-18-26-24(30)28(21-11-7-3)22-12-8-4/h5-22H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of 1,1-dibutyl-3-[6-(dibutylcarbamoylamino)hexyl]urea?
1,1-dibutyl-3-[6-(dibutylcarbamoylamino)hexyl]urea has a molecular weight of 426.69 g/mol, XLogP of 5.77, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-[6-(dibutylcarbamoylamino)hexyl]urea is sourced from PubChem (CID 3357811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).