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

C20H28N4O3 — CID 111251881

IUPACmethyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(/NCC(=O)N1CCCc2ccccc21)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H28N4O3/c1-21-20(23-12-9-16(10-13-23)19(26)27-2)22-14-18(25)24-11-5-7-15-6-3-4-8-17(15)24/h3-4,6,8,16H,5,7,9-14H2,1-2H3,(H,21,22)
InChIKeyRHRXRAIJNITURV-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.43
Rot. Bonds3

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

methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111251881) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111251881
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Namemethyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(/NCC(=O)N1CCCc2ccccc21)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H28N4O3/c1-21-20(23-12-9-16(10-13-23)19(26)27-2)22-14-18(25)24-11-5-7-15-6-3-4-8-17(15)24/h3-4,6,8,16H,5,7,9-14H2,1-2H3,(H,21,22)
InChIKeyRHRXRAIJNITURV-UHFFFAOYSA-N
XLogP1.43
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

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
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731813
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946419
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167951
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742323
methyl 1-[N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 119131162
ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994481
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
methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119131071
ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327174
methyl 1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254657

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111251881) is methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is C/N=C(/NCC(=O)N1CCCc2ccccc21)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is RHRXRAIJNITURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-21-20(23-12-9-16(10-13-23)19(26)27-2)22-14-18(25)24-11-5-7-15-6-3-4-8-17(15)24/h3-4,6,8,16H,5,7,9-14H2,1-2H3,(H,21,22).
What are the key properties of methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111251881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).