1-benzyl-3-[(Z)-octadec-9-enyl]urea

C26H44N2O — CID 71770430

IUPAC1-benzyl-3-[(Z)-octadec-9-enyl]urea
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)NCc1ccccc1
InChIInChI=1S/C26H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-26(29)28-24-25-21-18-17-19-22-25/h9-10,17-19,21-22H,2-8,11-16,20,23-24H2,1H3,(H2,27,28,29)/b10-9-
InChIKeyNWAPWZJIEKHAEJ-KTKRTIGZSA-N
MW400.65 g/mol
LogP7.52
Rot. Bonds18

About 1-benzyl-3-[(Z)-octadec-9-enyl]urea

1-benzyl-3-[(Z)-octadec-9-enyl]urea (PubChem CID 71770430) has the molecular formula C26H44N2O and a molecular weight of 400.65 g/mol. Its IUPAC name is 1-benzyl-3-[(Z)-octadec-9-enyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(Z)-octadec-9-enyl]urea
PubChem CID71770430
Molecular FormulaC26H44N2O
Molecular Weight400.65 g/mol
Exact Mass400.35
IUPAC Name1-benzyl-3-[(Z)-octadec-9-enyl]urea
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)NCc1ccccc1
InChIInChI=1S/C26H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-26(29)28-24-25-21-18-17-19-22-25/h9-10,17-19,21-22H,2-8,11-16,20,23-24H2,1H3,(H2,27,28,29)/b10-9-
InChIKeyNWAPWZJIEKHAEJ-KTKRTIGZSA-N
XLogP7.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 57.52
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(Z)-octadec-9-enyl]urea?
The IUPAC name of 1-benzyl-3-[(Z)-octadec-9-enyl]urea (CID 71770430) is 1-benzyl-3-[(Z)-octadec-9-enyl]urea.
What is the SMILES notation for 1-benzyl-3-[(Z)-octadec-9-enyl]urea?
The canonical SMILES for 1-benzyl-3-[(Z)-octadec-9-enyl]urea is CCCCCCCC/C=C\CCCCCCCCNC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(Z)-octadec-9-enyl]urea?
The InChIKey is NWAPWZJIEKHAEJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-26(29)28-24-25-21-18-17-19-22-25/h9-10,17-19,21-22H,2-8,11-16,20,23-24H2,1H3,(H2,27,28,29)/b10-9-.
What are the key properties of 1-benzyl-3-[(Z)-octadec-9-enyl]urea?
1-benzyl-3-[(Z)-octadec-9-enyl]urea has a molecular weight of 400.65 g/mol, XLogP of 7.52, 18 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(Z)-octadec-9-enyl]urea is sourced from PubChem (CID 71770430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).