1-cyclohexyl-3-ethyl-1-(4-methylcyclohexyl)-3-[[methyl(6-methylheptyl)amino]methyl]urea

C26H51N3O — CID 57260684

IUPAC1-cyclohexyl-3-ethyl-1-(4-methylcyclohexyl)-3-[[methyl(6-methylheptyl)amino]methyl]urea
SMILESCCN(CN(C)CCCCCC(C)C)C(=O)N(C1CCCCC1)C1CCC(C)CC1
InChIInChI=1S/C26H51N3O/c1-6-28(21-27(5)20-12-8-9-13-22(2)3)26(30)29(24-14-10-7-11-15-24)25-18-16-23(4)17-19-25/h22-25H,6-21H2,1-5H3
InChIKeyIJPHJQMYQQYDFD-UHFFFAOYSA-N
MW421.71 g/mol
LogP6.75
Rot. Bonds11

About 1-cyclohexyl-3-ethyl-1-(4-methylcyclohexyl)-3-[[methyl(6-methylheptyl)amino]methyl]urea

1-cyclohexyl-3-ethyl-1-(4-methylcyclohexyl)-3-[[methyl(6-methylheptyl)amino]methyl]urea (PubChem CID 57260684) has the molecular formula C26H51N3O and a molecular weight of 421.71 g/mol. Its IUPAC name is 1-cyclohexyl-3-ethyl-1-(4-methylcyclohexyl)-3-[[methyl(6-methylheptyl)amino]methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-ethyl-1-(4-methylcyclohexyl)-3-[[methyl(6-methylheptyl)amino]methyl]urea
PubChem CID57260684
Molecular FormulaC26H51N3O
Molecular Weight421.71 g/mol
Exact Mass421.40
IUPAC Name1-cyclohexyl-3-ethyl-1-(4-methylcyclohexyl)-3-[[methyl(6-methylheptyl)amino]methyl]urea
SMILESCCN(CN(C)CCCCCC(C)C)C(=O)N(C1CCCCC1)C1CCC(C)CC1
InChIInChI=1S/C26H51N3O/c1-6-28(21-27(5)20-12-8-9-13-22(2)3)26(30)29(24-14-10-7-11-15-24)25-18-16-23(4)17-19-25/h22-25H,6-21H2,1-5H3
InChIKeyIJPHJQMYQQYDFD-UHFFFAOYSA-N
XLogP6.75
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.71
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-ethyl-1-(4-methylcyclohexyl)-3-[[methyl(6-methylheptyl)amino]methyl]urea?
The IUPAC name of 1-cyclohexyl-3-ethyl-1-(4-methylcyclohexyl)-3-[[methyl(6-methylheptyl)amino]methyl]urea (CID 57260684) is 1-cyclohexyl-3-ethyl-1-(4-methylcyclohexyl)-3-[[methyl(6-methylheptyl)amino]methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-ethyl-1-(4-methylcyclohexyl)-3-[[methyl(6-methylheptyl)amino]methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-ethyl-1-(4-methylcyclohexyl)-3-[[methyl(6-methylheptyl)amino]methyl]urea is CCN(CN(C)CCCCCC(C)C)C(=O)N(C1CCCCC1)C1CCC(C)CC1.
What is the InChIKey of 1-cyclohexyl-3-ethyl-1-(4-methylcyclohexyl)-3-[[methyl(6-methylheptyl)amino]methyl]urea?
The InChIKey is IJPHJQMYQQYDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N3O/c1-6-28(21-27(5)20-12-8-9-13-22(2)3)26(30)29(24-14-10-7-11-15-24)25-18-16-23(4)17-19-25/h22-25H,6-21H2,1-5H3.
What are the key properties of 1-cyclohexyl-3-ethyl-1-(4-methylcyclohexyl)-3-[[methyl(6-methylheptyl)amino]methyl]urea?
1-cyclohexyl-3-ethyl-1-(4-methylcyclohexyl)-3-[[methyl(6-methylheptyl)amino]methyl]urea has a molecular weight of 421.71 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-ethyl-1-(4-methylcyclohexyl)-3-[[methyl(6-methylheptyl)amino]methyl]urea is sourced from PubChem (CID 57260684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).