[3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate

C16H28N2O2 — CID 130180236

IUPAC[3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate
SMILESCCC(C)C(=O)NCC1(C)CC(OC#N)CC(C)(C)C1
InChIInChI=1S/C16H28N2O2/c1-6-12(2)14(19)18-10-16(5)8-13(20-11-17)7-15(3,4)9-16/h12-13H,6-10H2,1-5H3,(H,18,19)
InChIKeyNMXWZQANUAWLTC-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.23
Rot. Bonds5

About [3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate

[3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate (PubChem CID 130180236) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is [3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate.

Molecular Properties

Compound Name[3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate
PubChem CID130180236
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name[3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate
SMILESCCC(C)C(=O)NCC1(C)CC(OC#N)CC(C)(C)C1
InChIInChI=1S/C16H28N2O2/c1-6-12(2)14(19)18-10-16(5)8-13(20-11-17)7-15(3,4)9-16/h12-13H,6-10H2,1-5H3,(H,18,19)
InChIKeyNMXWZQANUAWLTC-UHFFFAOYSA-N
XLogP3.23
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(3-ethyl-3,5,5-trimethylcyclohexyl) cyanate
CID 162758455
[3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate
CID 153361069
[3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate
CID 162758456
(5-amino-1,3,3-trimethylcyclohexyl)methylcarbamic acid
CID 70316009
butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 142770238
methyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 130210916
2,2,2-trifluoro-N-[(1,3,3,5-tetramethylcyclohexyl)methyl]acetamide
CID 20692121
2-methyl-2-[[3,3,5-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamoyloxy]butanoic acid
CID 129206549
2,2,2-trifluoro-N-[[(1S,5S)-1,3,3-trimethyl-5-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl]acetamide
CID 1014515
2-methoxyethyl N-[[5-(butan-2-yloxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 130346361
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
CID 58351716
CID 58351716

Frequently Asked Questions

What is the IUPAC name of [3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate?
The IUPAC name of [3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate (CID 130180236) is [3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate.
What is the SMILES notation for [3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate?
The canonical SMILES for [3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate is CCC(C)C(=O)NCC1(C)CC(OC#N)CC(C)(C)C1.
What is the InChIKey of [3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate?
The InChIKey is NMXWZQANUAWLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-6-12(2)14(19)18-10-16(5)8-13(20-11-17)7-15(3,4)9-16/h12-13H,6-10H2,1-5H3,(H,18,19).
What are the key properties of [3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate?
[3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate has a molecular weight of 280.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate is sourced from PubChem (CID 130180236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).