ethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate

C21H38N4O3 — CID 110994283

IUPACethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N\C)NCC2(N3CCOCC3)CCCCC2)C1
InChIInChI=1S/C21H38N4O3/c1-3-28-19(26)18-8-7-11-24(16-18)20(22-2)23-17-21(9-5-4-6-10-21)25-12-14-27-15-13-25/h18H,3-17H2,1-2H3,(H,22,23)
InChIKeyGHVLGUFRYWYABS-UHFFFAOYSA-N
MW394.56 g/mol
LogP1.87
Rot. Bonds5

About ethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994283) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110994283
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC Nameethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N\C)NCC2(N3CCOCC3)CCCCC2)C1
InChIInChI=1S/C21H38N4O3/c1-3-28-19(26)18-8-7-11-24(16-18)20(22-2)23-17-21(9-5-4-6-10-21)25-12-14-27-15-13-25/h18H,3-17H2,1-2H3,(H,22,23)
InChIKeyGHVLGUFRYWYABS-UHFFFAOYSA-N
XLogP1.87
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 51.87
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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Related Compounds

N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143161
ethyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993724
ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156146
ethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994002
ethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994510
1-(2,2-dimethylpropanoyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]piperidine-3-carboxamide
CID 47987115
ethyl 1-[N'-methyl-N-[2-(oxolan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994484
ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate
CID 111003577
ethyl 1-[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994009
ethyl 1-[N-[2-(2-methoxyethoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993343
ethyl 1-[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110995177
ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994064

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate (CID 110994283) is ethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N\C)NCC2(N3CCOCC3)CCCCC2)C1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is GHVLGUFRYWYABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3/c1-3-28-19(26)18-8-7-11-24(16-18)20(22-2)23-17-21(9-5-4-6-10-21)25-12-14-27-15-13-25/h18H,3-17H2,1-2H3,(H,22,23).
What are the key properties of ethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 394.56 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).