1-(3-aminopropyl)-3-octadecylurea

C22H47N3O — CID 54170703

IUPAC1-(3-aminopropyl)-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCN
InChIInChI=1S/C22H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-22(26)25-21-18-19-23/h2-21,23H2,1H3,(H2,24,25,26)
InChIKeyOUUUNDYOFYZDHT-UHFFFAOYSA-N
MW369.64 g/mol
LogP5.90
Rot. Bonds20

About 1-(3-aminopropyl)-3-octadecylurea

1-(3-aminopropyl)-3-octadecylurea (PubChem CID 54170703) has the molecular formula C22H47N3O and a molecular weight of 369.64 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-octadecylurea.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-octadecylurea
PubChem CID54170703
Molecular FormulaC22H47N3O
Molecular Weight369.64 g/mol
Exact Mass369.37
IUPAC Name1-(3-aminopropyl)-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCN
InChIInChI=1S/C22H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-22(26)25-21-18-19-23/h2-21,23H2,1H3,(H2,24,25,26)
InChIKeyOUUUNDYOFYZDHT-UHFFFAOYSA-N
XLogP5.90
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.64
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
1-(2-aminoethyl)-3-pentylurea
CID 87091814
1-butyl-3-octylurea
CID 17269600
1-propyl-3-tridecylurea
CID 10934987
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
6-(octylcarbamoylamino)hexanamide
CID 11833003
1-hexadecyl-3-(4-hydroxybutyl)urea
CID 170630543
1-(2-aminoethyl)-3-(3-aminopropyl)urea
CID 154943147
N-(6-aminohexyl)dodecanamide
CID 13030555
N-(4-aminobutyl)tetracosanamide
CID 171117181
N-(9-aminononyl)nonanamide
CID 154091260
2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide
CID 90923838

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-octadecylurea?
The IUPAC name of 1-(3-aminopropyl)-3-octadecylurea (CID 54170703) is 1-(3-aminopropyl)-3-octadecylurea.
What is the SMILES notation for 1-(3-aminopropyl)-3-octadecylurea?
The canonical SMILES for 1-(3-aminopropyl)-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NCCCN.
What is the InChIKey of 1-(3-aminopropyl)-3-octadecylurea?
The InChIKey is OUUUNDYOFYZDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-22(26)25-21-18-19-23/h2-21,23H2,1H3,(H2,24,25,26).
What are the key properties of 1-(3-aminopropyl)-3-octadecylurea?
1-(3-aminopropyl)-3-octadecylurea has a molecular weight of 369.64 g/mol, XLogP of 5.90, 20 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-octadecylurea is sourced from PubChem (CID 54170703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).