tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate

C21H34N6O3 — CID 162375837

IUPACtert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILES[H]/N=C(\N)c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C21H34N6O3/c1-21(2,3)30-20(28)27-7-5-15(6-8-27)29-16-13-17(19(22)23)24-18(14-16)26-11-9-25(4)10-12-26/h13-15H,5-12H2,1-4H3,(H3,22,23)
InChIKeyIUKHBHKQSVHCIZ-UHFFFAOYSA-N
MW418.54 g/mol
LogP1.90
Rot. Bonds4

About tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 162375837) has the molecular formula C21H34N6O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID162375837
Molecular FormulaC21H34N6O3
Molecular Weight418.54 g/mol
Exact Mass418.27
IUPAC Nametert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILES[H]/N=C(\N)c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C21H34N6O3/c1-21(2,3)30-20(28)27-7-5-15(6-8-27)29-16-13-17(19(22)23)24-18(14-16)26-11-9-25(4)10-12-26/h13-15H,5-12H2,1-4H3,(H3,22,23)
InChIKeyIUKHBHKQSVHCIZ-UHFFFAOYSA-N
XLogP1.90
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium
CID 162375996
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate
CID 162376071
tert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 162375662
tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate
CID 165111874
tert-butyl 4-[(5-methyl-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 145472944
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-[[4-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 86666505
tert-butyl 4-(1-methylpiperidin-4-yl)oxypiperidine-1-carboxylate
CID 59506078
tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate
CID 86666498
tert-butyl 4-[(5-amino-3-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 68624895

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 162375837) is tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate is [H]/N=C(\N)c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(N2CCN(C)CC2)n1.
What is the InChIKey of tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is IUKHBHKQSVHCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O3/c1-21(2,3)30-20(28)27-7-5-15(6-8-27)29-16-13-17(19(22)23)24-18(14-16)26-11-9-25(4)10-12-26/h13-15H,5-12H2,1-4H3,(H3,22,23).
What are the key properties of tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 162375837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).