tert-butyl N-[4-[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]iminocyclohexyl]carbamate

C24H27N3O6 — CID 163548560

IUPACtert-butyl N-[4-[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]iminocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(=NC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H27N3O6/c1-24(2,3)33-23(29)27-16-8-6-15(7-9-16)26-21(28)18-5-4-12-25-22(18)32-17-10-11-19-20(13-17)31-14-30-19/h4-5,10-13,16H,6-9,14H2,1-3H3,(H,27,29)/b26-15-
InChIKeyFHCINDXXABDNCO-YSMPRRRNSA-N
MW453.50 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl N-[4-[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]iminocyclohexyl]carbamate

tert-butyl N-[4-[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]iminocyclohexyl]carbamate (PubChem CID 163548560) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]iminocyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]iminocyclohexyl]carbamate
PubChem CID163548560
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Nametert-butyl N-[4-[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]iminocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(=NC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H27N3O6/c1-24(2,3)33-23(29)27-16-8-6-15(7-9-16)26-21(28)18-5-4-12-25-22(18)32-17-10-11-19-20(13-17)31-14-30-19/h4-5,10-13,16H,6-9,14H2,1-3H3,(H,27,29)/b26-15-
InChIKeyFHCINDXXABDNCO-YSMPRRRNSA-N
XLogP4.65
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
CID 20872670
[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]azanium
CID 58591180
2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid
CID 10180963
2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 22610171
[4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium
CID 58591188
2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbaldehyde
CID 114055648
tert-butyl N-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771200
methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate
CID 20601404
tert-butyl N-[4-[[[5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]carbamate
CID 142991783
tert-butyl N-[1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728974
2-(2,3-dihydro-1-benzofuran-5-yloxy)pyridine-3-carboxamide
CID 141060321
tert-butyl N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 22182075

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]iminocyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]iminocyclohexyl]carbamate (CID 163548560) is tert-butyl N-[4-[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]iminocyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]iminocyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]iminocyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(=NC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of tert-butyl N-[4-[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]iminocyclohexyl]carbamate?
The InChIKey is FHCINDXXABDNCO-YSMPRRRNSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-24(2,3)33-23(29)27-16-8-6-15(7-9-16)26-21(28)18-5-4-12-25-22(18)32-17-10-11-19-20(13-17)31-14-30-19/h4-5,10-13,16H,6-9,14H2,1-3H3,(H,27,29)/b26-15-.
What are the key properties of tert-butyl N-[4-[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]iminocyclohexyl]carbamate?
tert-butyl N-[4-[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]iminocyclohexyl]carbamate has a molecular weight of 453.50 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]iminocyclohexyl]carbamate is sourced from PubChem (CID 163548560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).