1-(4-aminobutyl)-1-octadecylurea

C23H49N3O — CID 139835772

IUPAC1-(4-aminobutyl)-1-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCN(CCCCN)C(N)=O
InChIInChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-26(23(25)27)22-19-17-20-24/h2-22,24H2,1H3,(H2,25,27)
InChIKeyDOHDTFPIRULRRQ-UHFFFAOYSA-N
MW383.67 g/mol
LogP6.37
Rot. Bonds21

About 1-(4-aminobutyl)-1-octadecylurea

1-(4-aminobutyl)-1-octadecylurea (PubChem CID 139835772) has the molecular formula C23H49N3O and a molecular weight of 383.67 g/mol. Its IUPAC name is 1-(4-aminobutyl)-1-octadecylurea.

Molecular Properties

Compound Name1-(4-aminobutyl)-1-octadecylurea
PubChem CID139835772
Molecular FormulaC23H49N3O
Molecular Weight383.67 g/mol
Exact Mass383.39
IUPAC Name1-(4-aminobutyl)-1-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCN(CCCCN)C(N)=O
InChIInChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-26(23(25)27)22-19-17-20-24/h2-22,24H2,1H3,(H2,25,27)
InChIKeyDOHDTFPIRULRRQ-UHFFFAOYSA-N
XLogP6.37
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.67
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-aminobutyl)-1-octadecylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
1-butyl-1-dodecylurea
CID 168918855
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
1-hexyl-1-(3-methylbutyl)urea
CID 173062711
4-amino-N,N-di(tetradecyl)butanamide
CID 169149946
carbamic acid;hexan-1-amine
CID 158177123
acetamide;decan-1-amine
CID 160911015
1,1-di(tetradecyl)urea;1,2-xylene
CID 66809086
N-(2-aminoethyl)-N-hexylacetamide
CID 174728155
5-amino-N-[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-dodecylamino]-2-oxoethyl]-dodecylamino]-2-oxoethyl]-dodecylamino]-2-oxoethyl]-dodecylamino]-2-oxoethyl]-N-dodecylpentanamide
CID 167560323
hexadecan-1-amine;propan-2-one
CID 175396285
N',N'-dioctadecyloxamide
CID 54497742

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-1-octadecylurea?
The IUPAC name of 1-(4-aminobutyl)-1-octadecylurea (CID 139835772) is 1-(4-aminobutyl)-1-octadecylurea.
What is the SMILES notation for 1-(4-aminobutyl)-1-octadecylurea?
The canonical SMILES for 1-(4-aminobutyl)-1-octadecylurea is CCCCCCCCCCCCCCCCCCN(CCCCN)C(N)=O.
What is the InChIKey of 1-(4-aminobutyl)-1-octadecylurea?
The InChIKey is DOHDTFPIRULRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-26(23(25)27)22-19-17-20-24/h2-22,24H2,1H3,(H2,25,27).
What are the key properties of 1-(4-aminobutyl)-1-octadecylurea?
1-(4-aminobutyl)-1-octadecylurea has a molecular weight of 383.67 g/mol, XLogP of 6.37, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-1-octadecylurea is sourced from PubChem (CID 139835772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).