1-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea

C26H44N2O2 — CID 71770551

IUPAC1-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCCCCCCCC/C=C\CCCCCCCNC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C26H44N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-26(29)28-23-24-19-18-20-25(22-24)30-2/h10-11,18-20,22H,3-9,12-17,21,23H2,1-2H3,(H2,27,28,29)/b11-10-
InChIKeyYXRNUYWHOXNJPZ-KHPPLWFESA-N
MW416.65 g/mol
LogP7.14
Rot. Bonds18

About 1-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea

1-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 71770551) has the molecular formula C26H44N2O2 and a molecular weight of 416.65 g/mol. Its IUPAC name is 1-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea
PubChem CID71770551
Molecular FormulaC26H44N2O2
Molecular Weight416.65 g/mol
Exact Mass416.34
IUPAC Name1-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCCCCCCCC/C=C\CCCCCCCNC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C26H44N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-26(29)28-23-24-19-18-20-25(22-24)30-2/h10-11,18-20,22H,3-9,12-17,21,23H2,1-2H3,(H2,27,28,29)/b11-10-
InChIKeyYXRNUYWHOXNJPZ-KHPPLWFESA-N
XLogP7.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.14
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-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea (CID 71770551) is 1-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea is CCCCCCCC/C=C\CCCCCCCNC(=O)NCc1cccc(OC)c1.
What is the InChIKey of 1-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is YXRNUYWHOXNJPZ-KHPPLWFESA-N. The full InChI is InChI=1S/C26H44N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-26(29)28-23-24-19-18-20-25(22-24)30-2/h10-11,18-20,22H,3-9,12-17,21,23H2,1-2H3,(H2,27,28,29)/b11-10-.
What are the key properties of 1-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea?
1-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 416.65 g/mol, XLogP of 7.14, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 71770551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).