1,1-di(tetradecyl)urea;1,2-xylene

C37H70N2O — CID 66809086

IUPAC1,1-di(tetradecyl)urea;1,2-xylene
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(N)=O.Cc1ccccc1C
InChIInChI=1S/C29H60N2O.C8H10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(29(30)32)28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7-5-3-4-6-8(7)2/h3-28H2,1-2H3,(H2,30,32);3-6H,1-2H3
InChIKeyNYXNERSZIJCMNR-UHFFFAOYSA-N
MW558.98 g/mol
LogP12.07
Rot. Bonds26

About 1,1-di(tetradecyl)urea;1,2-xylene

1,1-di(tetradecyl)urea;1,2-xylene (PubChem CID 66809086) has the molecular formula C37H70N2O and a molecular weight of 558.98 g/mol. Its IUPAC name is 1,1-di(tetradecyl)urea;1,2-xylene.

Molecular Properties

Compound Name1,1-di(tetradecyl)urea;1,2-xylene
PubChem CID66809086
Molecular FormulaC37H70N2O
Molecular Weight558.98 g/mol
Exact Mass558.55
IUPAC Name1,1-di(tetradecyl)urea;1,2-xylene
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(N)=O.Cc1ccccc1C
InChIInChI=1S/C29H60N2O.C8H10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(29(30)32)28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7-5-3-4-6-8(7)2/h3-28H2,1-2H3,(H2,30,32);3-6H,1-2H3
InChIKeyNYXNERSZIJCMNR-UHFFFAOYSA-N
XLogP12.07
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.98
LogP ≤ 512.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1-di(tetradecyl)urea;1,2-xylene 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
2-methyl-N,N-dipentylbenzamide
CID 4576290
1-(4-aminobutyl)-1-octadecylurea
CID 139835772
1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea
CID 70039834
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
1-hexyl-1-(3-methylbutyl)urea
CID 173062711
cobalt;octanoic acid;1,2-xylene
CID 175075701
octan-1-ol;1,2-xylene
CID 68579692
2-hydroxy-N,N-dioctadecylbenzamide
CID 58731350
1-(2-methylphenyl)undecan-1-one
CID 63409592

Frequently Asked Questions

What is the IUPAC name of 1,1-di(tetradecyl)urea;1,2-xylene?
The IUPAC name of 1,1-di(tetradecyl)urea;1,2-xylene (CID 66809086) is 1,1-di(tetradecyl)urea;1,2-xylene.
What is the SMILES notation for 1,1-di(tetradecyl)urea;1,2-xylene?
The canonical SMILES for 1,1-di(tetradecyl)urea;1,2-xylene is CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(N)=O.Cc1ccccc1C.
What is the InChIKey of 1,1-di(tetradecyl)urea;1,2-xylene?
The InChIKey is NYXNERSZIJCMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N2O.C8H10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(29(30)32)28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7-5-3-4-6-8(7)2/h3-28H2,1-2H3,(H2,30,32);3-6H,1-2H3.
What are the key properties of 1,1-di(tetradecyl)urea;1,2-xylene?
1,1-di(tetradecyl)urea;1,2-xylene has a molecular weight of 558.98 g/mol, XLogP of 12.07, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(tetradecyl)urea;1,2-xylene is sourced from PubChem (CID 66809086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).