benzene;1,3-dioctadecylurea

C43H82N2O — CID 162165162

IUPACbenzene;1,3-dioctadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCCCCCCCCCCCCC.c1ccccc1
InChIInChI=1S/C37H76N2O.C6H6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(40)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-4-6-5-3-1/h3-36H2,1-2H3,(H2,38,39,40);1-6H
InChIKeyZNAIYUPYSKGVGM-UHFFFAOYSA-N
MW643.14 g/mol
LogP14.50
Rot. Bonds34

About benzene;1,3-dioctadecylurea

benzene;1,3-dioctadecylurea (PubChem CID 162165162) has the molecular formula C43H82N2O and a molecular weight of 643.14 g/mol. Its IUPAC name is benzene;1,3-dioctadecylurea.

Molecular Properties

Compound Namebenzene;1,3-dioctadecylurea
PubChem CID162165162
Molecular FormulaC43H82N2O
Molecular Weight643.14 g/mol
Exact Mass642.64
IUPAC Namebenzene;1,3-dioctadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCCCCCCCCCCCCC.c1ccccc1
InChIInChI=1S/C37H76N2O.C6H6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(40)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-4-6-5-3-1/h3-36H2,1-2H3,(H2,38,39,40);1-6H
InChIKeyZNAIYUPYSKGVGM-UHFFFAOYSA-N
XLogP14.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.14
LogP ≤ 514.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-Cyclohexyl-N'-(Propyl)Phenyl Urea
CID 4358
N,N'-Bis(2-phenylethyl)urea
CID 95244
N-(tert-butyl)-N'-phenethylurea
CID 306674
1-Butan-2-yl-3-(3-phenylpropyl)urea
CID 45366530
1-[(2S)-butan-2-yl]-3-(3-phenylpropyl)urea
CID 93534208
1-[(1S)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea
CID 127044775
1-[(1R)-1-cyclohexylethyl]-3-(3-phenylpropyl)urea
CID 127044776
N-(3-Phenylpropyl)urea
CID 212818
3,3-Dimethyl-1-(2-phenylethyl)urea
CID 12441924
1-Cyclohexyl-3-(4-phenylbutyl)urea
CID 2168612
Urea, 1-ethyl-3-phenethyl-
CID 3051652
(z)-1-(Octadec-9-en-1-yl)-3-benzylurea
CID 71770430

Frequently Asked Questions

What is the IUPAC name of benzene;1,3-dioctadecylurea?
The IUPAC name of benzene;1,3-dioctadecylurea (CID 162165162) is benzene;1,3-dioctadecylurea.
What is the SMILES notation for benzene;1,3-dioctadecylurea?
The canonical SMILES for benzene;1,3-dioctadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCCCCCCCCCCCCC.c1ccccc1.
What is the InChIKey of benzene;1,3-dioctadecylurea?
The InChIKey is ZNAIYUPYSKGVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76N2O.C6H6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(40)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-4-6-5-3-1/h3-36H2,1-2H3,(H2,38,39,40);1-6H.
What are the key properties of benzene;1,3-dioctadecylurea?
benzene;1,3-dioctadecylurea has a molecular weight of 643.14 g/mol, XLogP of 14.50, 34 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-dioctadecylurea is sourced from PubChem (CID 162165162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).