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

C21H33N5O3 — CID 111155316

IUPACethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCc2ccc(N3CCOC(C)C3)nc2)CC1
InChIInChI=1S/C21H33N5O3/c1-4-28-20(27)18-7-9-25(10-8-18)21(22-3)24-14-17-5-6-19(23-13-17)26-11-12-29-16(2)15-26/h5-6,13,16,18H,4,7-12,14-15H2,1-3H3,(H,22,24)
InChIKeyYZMKCLAHCCMWCQ-UHFFFAOYSA-N
MW403.53 g/mol
LogP1.66
Rot. Bonds5

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

ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155316) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111155316
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Nameethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCc2ccc(N3CCOC(C)C3)nc2)CC1
InChIInChI=1S/C21H33N5O3/c1-4-28-20(27)18-7-9-25(10-8-18)21(22-3)24-14-17-5-6-19(23-13-17)26-11-12-29-16(2)15-26/h5-6,13,16,18H,4,7-12,14-15H2,1-3H3,(H,22,24)
InChIKeyYZMKCLAHCCMWCQ-UHFFFAOYSA-N
XLogP1.66
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110992948
N',4-dimethyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperidine-1-carboximidamide
CID 111209772
N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427187
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746939
ethyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157339
N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111204927
ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110992934
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 110915666
N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448935
N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744843
N',2,2,3,3-pentamethyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]azetidine-1-carboximidamide
CID 109453414
ethyl 1-[N'-methyl-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156200

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111155316) is ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCc2ccc(N3CCOC(C)C3)nc2)CC1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is YZMKCLAHCCMWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-4-28-20(27)18-7-9-25(10-8-18)21(22-3)24-14-17-5-6-19(23-13-17)26-11-12-29-16(2)15-26/h5-6,13,16,18H,4,7-12,14-15H2,1-3H3,(H,22,24).
What are the key properties of ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111155316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).