1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea

C26H43N3O2 — CID 22567913

IUPAC1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea
SMILESC=CCN(C)CCCCCCCOC1CCC(N(C)C(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C26H43N3O2/c1-5-19-28(3)20-9-7-6-8-10-21-31-25-17-15-24(16-18-25)29(4)26(30)27-23-13-11-22(2)12-14-23/h5,11-14,24-25H,1,6-10,15-21H2,2-4H3,(H,27,30)
InChIKeyLLRPZQMCFHYBGH-UHFFFAOYSA-N
MW429.65 g/mol
LogP5.85
Rot. Bonds13

About 1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea

1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea (PubChem CID 22567913) has the molecular formula C26H43N3O2 and a molecular weight of 429.65 g/mol. Its IUPAC name is 1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea.

Molecular Properties

Compound Name1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea
PubChem CID22567913
Molecular FormulaC26H43N3O2
Molecular Weight429.65 g/mol
Exact Mass429.34
IUPAC Name1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea
SMILESC=CCN(C)CCCCCCCOC1CCC(N(C)C(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C26H43N3O2/c1-5-19-28(3)20-9-7-6-8-10-21-31-25-17-15-24(16-18-25)29(4)26(30)27-23-13-11-22(2)12-14-23/h5,11-14,24-25H,1,6-10,15-21H2,2-4H3,(H,27,30)
InChIKeyLLRPZQMCFHYBGH-UHFFFAOYSA-N
XLogP5.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea?
The IUPAC name of 1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea (CID 22567913) is 1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea.
What is the SMILES notation for 1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea?
The canonical SMILES for 1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea is C=CCN(C)CCCCCCCOC1CCC(N(C)C(=O)Nc2ccc(C)cc2)CC1.
What is the InChIKey of 1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea?
The InChIKey is LLRPZQMCFHYBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O2/c1-5-19-28(3)20-9-7-6-8-10-21-31-25-17-15-24(16-18-25)29(4)26(30)27-23-13-11-22(2)12-14-23/h5,11-14,24-25H,1,6-10,15-21H2,2-4H3,(H,27,30).
What are the key properties of 1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea?
1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea has a molecular weight of 429.65 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea is sourced from PubChem (CID 22567913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).