benzyl 4-[[6-[methyl-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylate

C25H34N4O3 — CID 59665299

IUPACbenzyl 4-[[6-[methyl-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylate
SMILES[H]/N=C(\OC(C)(C)C)N(C)c1cccc(CC2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIInChI=1S/C25H34N4O3/c1-25(2,3)32-23(26)28(4)22-12-8-11-21(27-22)17-19-13-15-29(16-14-19)24(30)31-18-20-9-6-5-7-10-20/h5-12,19,26H,13-18H2,1-4H3/b26-23-
InChIKeyZSOQZKYXUAPNPT-RWEWTDSWSA-N
MW438.57 g/mol
LogP4.86
Rot. Bonds5

About benzyl 4-[[6-[methyl-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylate

benzyl 4-[[6-[methyl-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylate (PubChem CID 59665299) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is benzyl 4-[[6-[methyl-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[6-[methyl-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylate
PubChem CID59665299
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Namebenzyl 4-[[6-[methyl-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylate
SMILES[H]/N=C(\OC(C)(C)C)N(C)c1cccc(CC2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIInChI=1S/C25H34N4O3/c1-25(2,3)32-23(26)28(4)22-12-8-11-21(27-22)17-19-13-15-29(16-14-19)24(30)31-18-20-9-6-5-7-10-20/h5-12,19,26H,13-18H2,1-4H3/b26-23-
InChIKeyZSOQZKYXUAPNPT-RWEWTDSWSA-N
XLogP4.86
TPSA78.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[6-[methyl-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[6-[methyl-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylate (CID 59665299) is benzyl 4-[[6-[methyl-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[6-[methyl-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[6-[methyl-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylate is [H]/N=C(\OC(C)(C)C)N(C)c1cccc(CC2CCN(C(=O)OCc3ccccc3)CC2)n1.
What is the InChIKey of benzyl 4-[[6-[methyl-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylate?
The InChIKey is ZSOQZKYXUAPNPT-RWEWTDSWSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-25(2,3)32-23(26)28(4)22-12-8-11-21(27-22)17-19-13-15-29(16-14-19)24(30)31-18-20-9-6-5-7-10-20/h5-12,19,26H,13-18H2,1-4H3/b26-23-.
What are the key properties of benzyl 4-[[6-[methyl-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylate?
benzyl 4-[[6-[methyl-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[6-[methyl-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]amino]-2-pyridinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59665299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).