ethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate

C20H27N5O2 — CID 111968839

IUPACethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccnc3ccccc23)CC1
InChIInChI=1S/C20H27N5O2/c1-3-27-20(26)25-12-9-16(10-13-25)24-19(21-2)23-14-15-8-11-22-18-7-5-4-6-17(15)18/h4-8,11,16H,3,9-10,12-14H2,1-2H3,(H2,21,23,24)
InChIKeyVGWCLOQXKMXTHG-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.52
Rot. Bonds4

About ethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111968839) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111968839
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Nameethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccnc3ccccc23)CC1
InChIInChI=1S/C20H27N5O2/c1-3-27-20(26)25-12-9-16(10-13-25)24-19(21-2)23-14-15-8-11-22-18-7-5-4-6-17(15)18/h4-8,11,16H,3,9-10,12-14H2,1-2H3,(H2,21,23,24)
InChIKeyVGWCLOQXKMXTHG-UHFFFAOYSA-N
XLogP2.52
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775138
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N'-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111751902
1-cyclohexyl-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968058
ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329982
ethyl 4-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329876
ethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111788506
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
methyl 4-[[N'-methyl-N-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111978160
ethyl 4-[[N'-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327614
ethyl 4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328763
ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327294

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111968839) is ethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCc2ccnc3ccccc23)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is VGWCLOQXKMXTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-3-27-20(26)25-12-9-16(10-13-25)24-19(21-2)23-14-15-8-11-22-18-7-5-4-6-17(15)18/h4-8,11,16H,3,9-10,12-14H2,1-2H3,(H2,21,23,24).
What are the key properties of ethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111968839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).