1-hexyl-3-[6-(hexylcarbamoylamino)hexyl]urea

C20H42N4O2 — CID 3616616

IUPAC1-hexyl-3-[6-(hexylcarbamoylamino)hexyl]urea
SMILESCCCCCCNC(=O)NCCCCCCNC(=O)NCCCCCC
InChIInChI=1S/C20H42N4O2/c1-3-5-7-11-15-21-19(25)23-17-13-9-10-14-18-24-20(26)22-16-12-8-6-4-2/h3-18H2,1-2H3,(H2,21,23,25)(H2,22,24,26)
InChIKeyRIQWMBYGUHQQOS-UHFFFAOYSA-N
MW370.58 g/mol
LogP4.31
Rot. Bonds17

About 1-hexyl-3-[6-(hexylcarbamoylamino)hexyl]urea

1-hexyl-3-[6-(hexylcarbamoylamino)hexyl]urea (PubChem CID 3616616) has the molecular formula C20H42N4O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 1-hexyl-3-[6-(hexylcarbamoylamino)hexyl]urea.

Molecular Properties

Compound Name1-hexyl-3-[6-(hexylcarbamoylamino)hexyl]urea
PubChem CID3616616
Molecular FormulaC20H42N4O2
Molecular Weight370.58 g/mol
Exact Mass370.33
IUPAC Name1-hexyl-3-[6-(hexylcarbamoylamino)hexyl]urea
SMILESCCCCCCNC(=O)NCCCCCCNC(=O)NCCCCCC
InChIInChI=1S/C20H42N4O2/c1-3-5-7-11-15-21-19(25)23-17-13-9-10-14-18-24-20(26)22-16-12-8-6-4-2/h3-18H2,1-2H3,(H2,21,23,25)(H2,22,24,26)
InChIKeyRIQWMBYGUHQQOS-UHFFFAOYSA-N
XLogP4.31
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 54.31
H-Bond Donors ≤ 54
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-hexyl-3-[6-(hexylcarbamoylamino)hexyl]urea?
The IUPAC name of 1-hexyl-3-[6-(hexylcarbamoylamino)hexyl]urea (CID 3616616) is 1-hexyl-3-[6-(hexylcarbamoylamino)hexyl]urea.
What is the SMILES notation for 1-hexyl-3-[6-(hexylcarbamoylamino)hexyl]urea?
The canonical SMILES for 1-hexyl-3-[6-(hexylcarbamoylamino)hexyl]urea is CCCCCCNC(=O)NCCCCCCNC(=O)NCCCCCC.
What is the InChIKey of 1-hexyl-3-[6-(hexylcarbamoylamino)hexyl]urea?
The InChIKey is RIQWMBYGUHQQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4O2/c1-3-5-7-11-15-21-19(25)23-17-13-9-10-14-18-24-20(26)22-16-12-8-6-4-2/h3-18H2,1-2H3,(H2,21,23,25)(H2,22,24,26).
What are the key properties of 1-hexyl-3-[6-(hexylcarbamoylamino)hexyl]urea?
1-hexyl-3-[6-(hexylcarbamoylamino)hexyl]urea has a molecular weight of 370.58 g/mol, XLogP of 4.31, 17 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[6-(hexylcarbamoylamino)hexyl]urea is sourced from PubChem (CID 3616616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).