1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate

C26H47NO4 — CID 123348212

IUPAC1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate
SMILESCCC(C)(C)C(=O)C1CCC(C(=O)OC(C)C2CCC(CNOC(C)(C)C)CC2)CC1
InChIInChI=1S/C26H47NO4/c1-8-26(6,7)23(28)21-13-15-22(16-14-21)24(29)30-18(2)20-11-9-19(10-12-20)17-27-31-25(3,4)5/h18-22,27H,8-17H2,1-7H3
InChIKeyZLQMYBNXZNTCAV-UHFFFAOYSA-N
MW437.67 g/mol
LogP5.86
Rot. Bonds9

About 1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate

1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate (PubChem CID 123348212) has the molecular formula C26H47NO4 and a molecular weight of 437.67 g/mol. Its IUPAC name is 1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate
PubChem CID123348212
Molecular FormulaC26H47NO4
Molecular Weight437.67 g/mol
Exact Mass437.35
IUPAC Name1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate
SMILESCCC(C)(C)C(=O)C1CCC(C(=O)OC(C)C2CCC(CNOC(C)(C)C)CC2)CC1
InChIInChI=1S/C26H47NO4/c1-8-26(6,7)23(28)21-13-15-22(16-14-21)24(29)30-18(2)20-11-9-19(10-12-20)17-27-31-25(3,4)5/h18-22,27H,8-17H2,1-7H3
InChIKeyZLQMYBNXZNTCAV-UHFFFAOYSA-N
XLogP5.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2,2-dimethylpropanoyl)cyclohexyl]-2,2-dimethylbutan-1-one
CID 146364197
propan-2-yl 4-butylcyclohexane-1-carboxylate
CID 60643355
propan-2-yl 4-[(2-methylpropanoylamino)methyl]cyclohexane-1-carboxylate
CID 71263253
1-cyclohexylethyl 4-(4-ethylcycloheptyl)cyclohexane-1-carboxylate
CID 143266128
propan-2-yl cyclopropanecarboxylate
CID 550170
N-(cyclopropylmethyl)-2,2-dimethylbutanamide
CID 89142508
1-[4-(acetamidomethyl)cyclohexyl]ethyl acetate
CID 174642719
bis[1-(4-butylcyclohexyl)ethyl] carbonate
CID 141418629
4-(methylaminomethyl)-N-[[4-(2,2,4,4-tetramethylhexanoyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
CID 177194389
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 23444208
1-[4-[(2R)-butan-2-yl]cyclohexyl]-2,2-dimethylpropan-1-one
CID 129093514
4-methylpentan-2-yl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79524651

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate?
The IUPAC name of 1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate (CID 123348212) is 1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate?
The canonical SMILES for 1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate is CCC(C)(C)C(=O)C1CCC(C(=O)OC(C)C2CCC(CNOC(C)(C)C)CC2)CC1.
What is the InChIKey of 1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate?
The InChIKey is ZLQMYBNXZNTCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO4/c1-8-26(6,7)23(28)21-13-15-22(16-14-21)24(29)30-18(2)20-11-9-19(10-12-20)17-27-31-25(3,4)5/h18-22,27H,8-17H2,1-7H3.
What are the key properties of 1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate?
1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate has a molecular weight of 437.67 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]cyclohexyl]ethyl 4-(2,2-dimethylbutanoyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 123348212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).