ethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C22H36N6O3 — CID 111327118

IUPACethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H36N6O3/c1-4-23-21(26-19-8-10-27(11-9-19)22(29)30-5-2)25-15-18-6-7-20(24-14-18)28-12-13-31-17(3)16-28/h6-7,14,17,19H,4-5,8-13,15-16H2,1-3H3,(H2,23,25,26)
InChIKeySWWCIFDLZLPFDM-UHFFFAOYSA-N
MW432.57 g/mol
LogP1.98
Rot. Bonds6

About ethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111327118) has the molecular formula C22H36N6O3 and a molecular weight of 432.57 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111327118
Molecular FormulaC22H36N6O3
Molecular Weight432.57 g/mol
Exact Mass432.28
IUPAC Nameethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H36N6O3/c1-4-23-21(26-19-8-10-27(11-9-19)22(29)30-5-2)25-15-18-6-7-20(24-14-18)28-12-13-31-17(3)16-28/h6-7,14,17,19H,4-5,8-13,15-16H2,1-3H3,(H2,23,25,26)
InChIKeySWWCIFDLZLPFDM-UHFFFAOYSA-N
XLogP1.98
TPSA91.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111189139
1-(2-ethoxyethyl)-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111894988
1-ethyl-3-(2-methoxyethyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 110939120
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine
CID 111848579
1-butyl-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111151814
1-ethyl-3-(3-methylbutyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110977000
1-ethyl-3-(3-methylbutan-2-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000318
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276388
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111392451
ethyl 4-[[N-ethyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328080
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401948

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111327118) is ethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is SWWCIFDLZLPFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O3/c1-4-23-21(26-19-8-10-27(11-9-19)22(29)30-5-2)25-15-18-6-7-20(24-14-18)28-12-13-31-17(3)16-28/h6-7,14,17,19H,4-5,8-13,15-16H2,1-3H3,(H2,23,25,26).
What are the key properties of ethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111327118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).