1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea

C17H34N4O2 — CID 144717418

IUPAC1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea
SMILESCCCCNC(=O)NCC1(C)CC(NC(=O)NC)CC(C)(C)C1
InChIInChI=1S/C17H34N4O2/c1-6-7-8-19-15(23)20-12-17(4)10-13(21-14(22)18-5)9-16(2,3)11-17/h13H,6-12H2,1-5H3,(H2,18,21,22)(H2,19,20,23)
InChIKeyFNWYCODLYQJEBF-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.60
Rot. Bonds6

About 1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea

1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea (PubChem CID 144717418) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea
PubChem CID144717418
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Name1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea
SMILESCCCCNC(=O)NCC1(C)CC(NC(=O)NC)CC(C)(C)C1
InChIInChI=1S/C17H34N4O2/c1-6-7-8-19-15(23)20-12-17(4)10-13(21-14(22)18-5)9-16(2,3)11-17/h13H,6-12H2,1-5H3,(H2,18,21,22)(H2,19,20,23)
InChIKeyFNWYCODLYQJEBF-UHFFFAOYSA-N
XLogP2.60
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea?
The IUPAC name of 1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea (CID 144717418) is 1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea.
What is the SMILES notation for 1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea?
The canonical SMILES for 1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea is CCCCNC(=O)NCC1(C)CC(NC(=O)NC)CC(C)(C)C1.
What is the InChIKey of 1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea?
The InChIKey is FNWYCODLYQJEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-6-7-8-19-15(23)20-12-17(4)10-13(21-14(22)18-5)9-16(2,3)11-17/h13H,6-12H2,1-5H3,(H2,18,21,22)(H2,19,20,23).
What are the key properties of 1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea?
1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea has a molecular weight of 326.49 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea is sourced from PubChem (CID 144717418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).