1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea

C26H55N5O2 — CID 101384576

IUPAC1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
SMILESCCCCCCCCCCCCCCCCNC(=O)NCCCCNC(=O)NCCCCN
InChIInChI=1S/C26H55N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-28-25(32)30-23-18-19-24-31-26(33)29-22-17-15-20-27/h2-24,27H2,1H3,(H2,28,30,32)(H2,29,31,33)
InChIKeyVHGVTGVYTRQYIW-UHFFFAOYSA-N
MW469.76 g/mol
LogP5.59
Rot. Bonds24

About 1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea

1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea (PubChem CID 101384576) has the molecular formula C26H55N5O2 and a molecular weight of 469.76 g/mol. Its IUPAC name is 1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea.

Molecular Properties

Compound Name1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
PubChem CID101384576
Molecular FormulaC26H55N5O2
Molecular Weight469.76 g/mol
Exact Mass469.44
IUPAC Name1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
SMILESCCCCCCCCCCCCCCCCNC(=O)NCCCCNC(=O)NCCCCN
InChIInChI=1S/C26H55N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-28-25(32)30-23-18-19-24-31-26(33)29-22-17-15-20-27/h2-24,27H2,1H3,(H2,28,30,32)(H2,29,31,33)
InChIKeyVHGVTGVYTRQYIW-UHFFFAOYSA-N
XLogP5.59
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.76
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-3-octadecylurea
CID 54170703
1-(2-aminoethyl)-3-pentylurea
CID 87091814
1-butyl-3-octylurea
CID 17269600
1-propyl-3-tridecylurea
CID 10934987
N-(6-aminohexyl)dodecanamide
CID 13030555
N-(4-aminobutyl)tetracosanamide
CID 171117181
N-(9-aminononyl)nonanamide
CID 154091260
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
6-(octylcarbamoylamino)hexanamide
CID 11833003
6-amino-N-pentylhexanamide;hydrochloride
CID 51041459
5-amino-N-dodecylpentanamide;hydrochloride
CID 135363918
1-hexadecyl-3-(4-hydroxybutyl)urea
CID 170630543

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea?
The IUPAC name of 1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea (CID 101384576) is 1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea.
What is the SMILES notation for 1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea?
The canonical SMILES for 1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea is CCCCCCCCCCCCCCCCNC(=O)NCCCCNC(=O)NCCCCN.
What is the InChIKey of 1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea?
The InChIKey is VHGVTGVYTRQYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-28-25(32)30-23-18-19-24-31-26(33)29-22-17-15-20-27/h2-24,27H2,1H3,(H2,28,30,32)(H2,29,31,33).
What are the key properties of 1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea?
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea has a molecular weight of 469.76 g/mol, XLogP of 5.59, 24 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea is sourced from PubChem (CID 101384576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).