ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C21H31N5O3 — CID 111327174

IUPACethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(=O)N2CCCc3ccccc32)CC1
InChIInChI=1S/C21H31N5O3/c1-3-29-21(28)25-13-10-17(11-14-25)24-20(22-2)23-15-19(27)26-12-6-8-16-7-4-5-9-18(16)26/h4-5,7,9,17H,3,6,8,10-15H2,1-2H3,(H2,22,23,24)
InChIKeyGHSUQXAZVNUFNC-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.75
Rot. Bonds4

About ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111327174) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111327174
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Nameethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(=O)N2CCCc3ccccc32)CC1
InChIInChI=1S/C21H31N5O3/c1-3-29-21(28)25-13-10-17(11-14-25)24-20(22-2)23-15-19(27)26-12-6-8-16-7-4-5-9-18(16)26/h4-5,7,9,17H,3,6,8,10-15H2,1-2H3,(H2,22,23,24)
InChIKeyGHSUQXAZVNUFNC-UHFFFAOYSA-N
XLogP1.75
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.75
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'}

Analyze ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine
CID 110985452
ethyl 4-[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327744
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine
CID 109457400
1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine
CID 119150229
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915489
methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111251881
ethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111796060
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441773
ethyl 4-[[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327829
ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510
ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329700

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111327174) is ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCC(=O)N2CCCc3ccccc32)CC1.
What is the InChIKey of ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is GHSUQXAZVNUFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-3-29-21(28)25-13-10-17(11-14-25)24-20(22-2)23-15-19(27)26-12-6-8-16-7-4-5-9-18(16)26/h4-5,7,9,17H,3,6,8,10-15H2,1-2H3,(H2,22,23,24).
What are the key properties of ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111327174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).