1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea

C35H71N3O2 — CID 142318742

IUPAC1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea
SMILESCCCCCCCCN(CCCCCCCC)C(=O)N(C)C(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C35H71N3O2/c1-6-10-14-18-22-26-30-37(31-27-23-19-15-11-7-2)34(39)36(5)35(40)38(32-28-24-20-16-12-8-3)33-29-25-21-17-13-9-4/h6-33H2,1-5H3
InChIKeyFQYIGUQBTLQAHX-UHFFFAOYSA-N
MW565.97 g/mol
LogP11.20
Rot. Bonds28

About 1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea

1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea (PubChem CID 142318742) has the molecular formula C35H71N3O2 and a molecular weight of 565.97 g/mol. Its IUPAC name is 1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea.

Molecular Properties

Compound Name1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea
PubChem CID142318742
Molecular FormulaC35H71N3O2
Molecular Weight565.97 g/mol
Exact Mass565.55
IUPAC Name1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea
SMILESCCCCCCCCN(CCCCCCCC)C(=O)N(C)C(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C35H71N3O2/c1-6-10-14-18-22-26-30-37(31-27-23-19-15-11-7-2)34(39)36(5)35(40)38(32-28-24-20-16-12-8-3)33-29-25-21-17-13-9-4/h6-33H2,1-5H3
InChIKeyFQYIGUQBTLQAHX-UHFFFAOYSA-N
XLogP11.20
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-dimethyl-3,3-dioctylurea
CID 139841323
N,N,N',N'-tetrahexyloxamide
CID 6424911
N,N-di(icosyl)acetamide
CID 57063838
hexyl(octadecyl)carbamic acid
CID 87702094
N-heptadecyl-N-tridecylacetamide
CID 172567567
N,N-di(pentadecyl)acetamide
CID 174726671
N-butyl-N-heptylacetamide
CID 91713167
1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
di(undecyl)carbamothioic S-acid
CID 87619632
didodecylcarbamothioic S-acid
CID 87178989
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
(E)-N,N,N',N'-tetrahexylbut-2-enediamide
CID 91739801

Frequently Asked Questions

What is the IUPAC name of 1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea?
The IUPAC name of 1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea (CID 142318742) is 1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea.
What is the SMILES notation for 1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea?
The canonical SMILES for 1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea is CCCCCCCCN(CCCCCCCC)C(=O)N(C)C(=O)N(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea?
The InChIKey is FQYIGUQBTLQAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H71N3O2/c1-6-10-14-18-22-26-30-37(31-27-23-19-15-11-7-2)34(39)36(5)35(40)38(32-28-24-20-16-12-8-3)33-29-25-21-17-13-9-4/h6-33H2,1-5H3.
What are the key properties of 1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea?
1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea has a molecular weight of 565.97 g/mol, XLogP of 11.20, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea is sourced from PubChem (CID 142318742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).