[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate

C20H32N2O4 — CID 175286310

IUPAC[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate
SMILESCC1C=CC=CC1(C)C(=O)ONC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H32N2O4/c1-14-8-6-7-13-20(14,5)17(23)26-22-16-11-9-15(10-12-16)21-18(24)25-19(2,3)4/h6-8,13-16,22H,9-12H2,1-5H3,(H,21,24)
InChIKeyQSTQOOCQUHQZPO-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.64
Rot. Bonds4

About [[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate

[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 175286310) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is [[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate
PubChem CID175286310
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate
SMILESCC1C=CC=CC1(C)C(=O)ONC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H32N2O4/c1-14-8-6-7-13-20(14,5)17(23)26-22-16-11-9-15(10-12-16)21-18(24)25-19(2,3)4/h6-8,13-16,22H,9-12H2,1-5H3,(H,21,24)
InChIKeyQSTQOOCQUHQZPO-UHFFFAOYSA-N
XLogP3.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate with MolForge

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Related Compounds

[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549
tert-butyl N-[4-(tert-butylamino)cyclohexyl]carbamate
CID 69286066
tert-butyl N-(4-arsanylcyclohexyl)carbamate
CID 173124516
tert-butyl N-[4-(3,3-dimethylbutanoylamino)cyclohexyl]carbamate
CID 86277406
tert-butyl N-[(1R,3R)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263190
tert-butyl N-[(1R,4S)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263188
tert-butyl N-[4-(2-methoxyethoxyamino)cyclohexyl]carbamate
CID 82715215
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-(2,2-dimethyl-1,3-dioxan-5-yl)carbamate
CID 68605714
tert-butyl N-[4-(2-methylpropanoyl)cyclohexyl]carbamate
CID 58100268
tert-butyl N-[4-[(3-propan-2-ylcyclobutyl)amino]cyclohexyl]carbamate
CID 103578438
tert-butyl N-[4-[(1-methylcyclopropyl)methylamino]cyclohexyl]carbamate
CID 103948953

Frequently Asked Questions

What is the IUPAC name of [[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of [[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate (CID 175286310) is [[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for [[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for [[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate is CC1C=CC=CC1(C)C(=O)ONC1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of [[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is QSTQOOCQUHQZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-14-8-6-7-13-20(14,5)17(23)26-22-16-11-9-15(10-12-16)21-18(24)25-19(2,3)4/h6-8,13-16,22H,9-12H2,1-5H3,(H,21,24).
What are the key properties of [[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate?
[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 175286310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).