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

C27H46N2O2 — CID 71770431

IUPAC1-[(3-methoxyphenyl)methyl]-3-[(Z)-octadec-9-enyl]urea
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C27H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-27(30)29-24-25-20-19-21-26(23-25)31-2/h10-11,19-21,23H,3-9,12-18,22,24H2,1-2H3,(H2,28,29,30)/b11-10-
InChIKeyFWPHMCBZOHPJSY-KHPPLWFESA-N
MW430.68 g/mol
LogP7.53
Rot. Bonds19

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

1-[(3-methoxyphenyl)methyl]-3-[(Z)-octadec-9-enyl]urea (PubChem CID 71770431) has the molecular formula C27H46N2O2 and a molecular weight of 430.68 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-[(Z)-octadec-9-enyl]urea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-[(Z)-octadec-9-enyl]urea
PubChem CID71770431
Molecular FormulaC27H46N2O2
Molecular Weight430.68 g/mol
Exact Mass430.36
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-[(Z)-octadec-9-enyl]urea
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C27H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-27(30)29-24-25-20-19-21-26(23-25)31-2/h10-11,19-21,23H,3-9,12-18,22,24H2,1-2H3,(H2,28,29,30)/b11-10-
InChIKeyFWPHMCBZOHPJSY-KHPPLWFESA-N
XLogP7.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(3-methoxyphenyl)methyl]-3-[(Z)-octadec-9-enyl]urea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[(Z)-octadec-9-enyl]urea (CID 71770431) is 1-[(3-methoxyphenyl)methyl]-3-[(Z)-octadec-9-enyl]urea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-[(Z)-octadec-9-enyl]urea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-[(Z)-octadec-9-enyl]urea is CCCCCCCC/C=C\CCCCCCCCNC(=O)NCc1cccc(OC)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-[(Z)-octadec-9-enyl]urea?
The InChIKey is FWPHMCBZOHPJSY-KHPPLWFESA-N. The full InChI is InChI=1S/C27H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-27(30)29-24-25-20-19-21-26(23-25)31-2/h10-11,19-21,23H,3-9,12-18,22,24H2,1-2H3,(H2,28,29,30)/b11-10-.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-[(Z)-octadec-9-enyl]urea?
1-[(3-methoxyphenyl)methyl]-3-[(Z)-octadec-9-enyl]urea has a molecular weight of 430.68 g/mol, XLogP of 7.53, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-[(Z)-octadec-9-enyl]urea is sourced from PubChem (CID 71770431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).