1-nonadec-18-enyl-1-octadecyl-3-phenylurea

C44H80N2O — CID 174569581

IUPAC1-nonadec-18-enyl-1-octadecyl-3-phenylurea
SMILESC=CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)Nc1ccccc1
InChIInChI=1S/C44H80N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-46(44(47)45-43-39-35-34-36-40-43)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,34-36,39-40H,1,4-33,37-38,41-42H2,2H3,(H,45,47)
InChIKeyQHVHNOIHLYATRQ-UHFFFAOYSA-N
MW653.14 g/mol
LogP15.21
Rot. Bonds36

About 1-nonadec-18-enyl-1-octadecyl-3-phenylurea

1-nonadec-18-enyl-1-octadecyl-3-phenylurea (PubChem CID 174569581) has the molecular formula C44H80N2O and a molecular weight of 653.14 g/mol. Its IUPAC name is 1-nonadec-18-enyl-1-octadecyl-3-phenylurea.

Molecular Properties

Compound Name1-nonadec-18-enyl-1-octadecyl-3-phenylurea
PubChem CID174569581
Molecular FormulaC44H80N2O
Molecular Weight653.14 g/mol
Exact Mass652.63
IUPAC Name1-nonadec-18-enyl-1-octadecyl-3-phenylurea
SMILESC=CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)Nc1ccccc1
InChIInChI=1S/C44H80N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-46(44(47)45-43-39-35-34-36-40-43)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,34-36,39-40H,1,4-33,37-38,41-42H2,2H3,(H,45,47)
InChIKeyQHVHNOIHLYATRQ-UHFFFAOYSA-N
XLogP15.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.14
LogP ≤ 515.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 70451899
1-ethyl-1-hexyl-3-phenylurea
CID 168918798
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CID 72974313
3-(3-bromophenyl)-1-heptyl-1-propylurea
CID 141136660
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium
CID 70451898
1-(2-hydroxyethyl)-3-phenyl-1-prop-2-enylurea
CID 111423629
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
N-phenylheptatetracontanamide
CID 150503307
N-phenylpentacosanamide
CID 19025260
4-[phenylcarbamoyl(6-phenylhexyl)amino]butanamide
CID 11361035
3-[butyl(phenylcarbamoyl)amino]-N-(1-phenylethyl)propanamide
CID 42700226

Frequently Asked Questions

What is the IUPAC name of 1-nonadec-18-enyl-1-octadecyl-3-phenylurea?
The IUPAC name of 1-nonadec-18-enyl-1-octadecyl-3-phenylurea (CID 174569581) is 1-nonadec-18-enyl-1-octadecyl-3-phenylurea.
What is the SMILES notation for 1-nonadec-18-enyl-1-octadecyl-3-phenylurea?
The canonical SMILES for 1-nonadec-18-enyl-1-octadecyl-3-phenylurea is C=CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)Nc1ccccc1.
What is the InChIKey of 1-nonadec-18-enyl-1-octadecyl-3-phenylurea?
The InChIKey is QHVHNOIHLYATRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-46(44(47)45-43-39-35-34-36-40-43)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,34-36,39-40H,1,4-33,37-38,41-42H2,2H3,(H,45,47).
What are the key properties of 1-nonadec-18-enyl-1-octadecyl-3-phenylurea?
1-nonadec-18-enyl-1-octadecyl-3-phenylurea has a molecular weight of 653.14 g/mol, XLogP of 15.21, 36 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonadec-18-enyl-1-octadecyl-3-phenylurea is sourced from PubChem (CID 174569581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).