ethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C22H32N6O2 — CID 111775138

IUPACethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2cc(N(C)C)nc3ccccc23)CC1
InChIInChI=1S/C22H32N6O2/c1-5-30-22(29)28-12-10-17(11-13-28)25-21(23-2)24-15-16-14-20(27(3)4)26-19-9-7-6-8-18(16)19/h6-9,14,17H,5,10-13,15H2,1-4H3,(H2,23,24,25)
InChIKeyNPRSQAHIDFONHQ-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.59
Rot. Bonds5

About ethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111775138) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is ethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111775138
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Nameethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2cc(N(C)C)nc3ccccc23)CC1
InChIInChI=1S/C22H32N6O2/c1-5-30-22(29)28-12-10-17(11-13-28)25-21(23-2)24-15-16-14-20(27(3)4)26-19-9-7-6-8-18(16)19/h6-9,14,17H,5,10-13,15H2,1-4H3,(H2,23,24,25)
InChIKeyNPRSQAHIDFONHQ-UHFFFAOYSA-N
XLogP2.59
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
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

ethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111968839
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N'-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327614
ethyl 4-[[N'-methyl-N-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327432
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329740
methyl 4-[[N'-methyl-N-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111978160
ethyl 4-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330270
ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329582
ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329164
ethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329989
ethyl 4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328763

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111775138) is ethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCc2cc(N(C)C)nc3ccccc23)CC1.
What is the InChIKey of ethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is NPRSQAHIDFONHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-5-30-22(29)28-12-10-17(11-13-28)25-21(23-2)24-15-16-14-20(27(3)4)26-19-9-7-6-8-18(16)19/h6-9,14,17H,5,10-13,15H2,1-4H3,(H2,23,24,25).
What are the key properties of ethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 412.54 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111775138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).