ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate

C20H28N4O3 — CID 110994481

IUPACethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N\C)NCC(=O)N2CCc3ccccc32)C1
InChIInChI=1S/C20H28N4O3/c1-3-27-19(26)16-8-6-11-23(14-16)20(21-2)22-13-18(25)24-12-10-15-7-4-5-9-17(15)24/h4-5,7,9,16H,3,6,8,10-14H2,1-2H3,(H,21,22)
InChIKeyBCULCJOZXZODEG-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.43
Rot. Bonds4

About ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994481) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
PubChem CID110994481
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Nameethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N\C)NCC(=O)N2CCc3ccccc32)C1
InChIInChI=1S/C20H28N4O3/c1-3-27-19(26)16-8-6-11-23(14-16)20(21-2)22-13-18(25)24-12-10-15-7-4-5-9-17(15)24/h4-5,7,9,16H,3,6,8,10-14H2,1-2H3,(H,21,22)
InChIKeyBCULCJOZXZODEG-UHFFFAOYSA-N
XLogP1.43
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.43
H-Bond Donors ≤ 51
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 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994482
ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993328
ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994023
methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111251881
ethyl 1-[N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994952
3-benzyl-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725301
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747993
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734626
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742627
ethyl 1-[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993757
ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993561
ethyl 1-[N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993166

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate (CID 110994481) is ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N\C)NCC(=O)N2CCc3ccccc32)C1.
What is the InChIKey of ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The InChIKey is BCULCJOZXZODEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-3-27-19(26)16-8-6-11-23(14-16)20(21-2)22-13-18(25)24-12-10-15-7-4-5-9-17(15)24/h4-5,7,9,16H,3,6,8,10-14H2,1-2H3,(H,21,22).
What are the key properties of ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).