1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea

C29H52N2O4 — CID 10097198

IUPAC1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C29H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-29(32)31-24-26-27(34-3)22-25(33-2)23-28(26)35-4/h22-23H,5-21,24H2,1-4H3,(H2,30,31,32)
InChIKeyBDXUSXBCUMZHCU-UHFFFAOYSA-N
MW492.75 g/mol
LogP7.77
Rot. Bonds22

About 1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea

1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea (PubChem CID 10097198) has the molecular formula C29H52N2O4 and a molecular weight of 492.75 g/mol. Its IUPAC name is 1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea
PubChem CID10097198
Molecular FormulaC29H52N2O4
Molecular Weight492.75 g/mol
Exact Mass492.39
IUPAC Name1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C29H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-29(32)31-24-26-27(34-3)22-25(33-2)23-28(26)35-4/h22-23H,5-21,24H2,1-4H3,(H2,30,31,32)
InChIKeyBDXUSXBCUMZHCU-UHFFFAOYSA-N
XLogP7.77
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea?
The IUPAC name of 1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea (CID 10097198) is 1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea is CCCCCCCCCCCCCCCCCCNC(=O)NCc1c(OC)cc(OC)cc1OC.
What is the InChIKey of 1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea?
The InChIKey is BDXUSXBCUMZHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-29(32)31-24-26-27(34-3)22-25(33-2)23-28(26)35-4/h22-23H,5-21,24H2,1-4H3,(H2,30,31,32).
What are the key properties of 1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea?
1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea has a molecular weight of 492.75 g/mol, XLogP of 7.77, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea is sourced from PubChem (CID 10097198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).