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'}

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

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Related Compounds

4-(N-(P-Tolyl)carbamoyl)morpholine
CID 790704
1,1-Dibutyl-3-(P-tolyl)urea
CID 4985948
Ethyl 4-[{[(4-ethylphenyl)amino]carbonyl}(3-methoxypropyl)amino]piperidine-1-carboxylate
CID 3239487
N-(1-acetylpiperidin-4-yl)-N'-(4-ethylphenyl)-N-(3-isopropoxypropyl)urea
CID 3244294
6-(3-Iodo-4-methyl-phenylamino)-3-(4-methoxy-butyl)-1H-pyrimidine-2,4-dione
CID 10387903
1-Benzyl-1-isopropyl-3-phenylurea
CID 2732087
4,4'-Methylenebis(1,1-dibutyl-3-phenylurea)
CID 4574095
N-(1-acetylpiperidin-4-yl)-N-(3-ethoxypropyl)-N'-(4-ethylphenyl)urea
CID 3242912
1-(2-Methoxyethyl)-1-(2-methylphenyl)-3-phenylurea
CID 658696
Ethyl 4-(sec-butyl{[(4-ethylphenyl)amino]carbonyl}amino)piperidine-1-carboxylate
CID 3243692
N-Benzyl-N-butyl-N'-(4-methylphenyl)urea
CID 13732977
N,N-Dibutyl-N'-(4-butylphenyl)urea
CID 20499407

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).