N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

C22H27N5O3 — CID 111167951

IUPACN-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCC(=O)N1CCCc2ccccc21)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H27N5O3/c1-23-22(26-13-11-25(12-14-26)21(29)19-9-5-15-30-19)24-16-20(28)27-10-4-7-17-6-2-3-8-18(17)27/h2-3,5-6,8-9,15H,4,7,10-14,16H2,1H3,(H,23,24)
InChIKeyJKVTZIJONLFRBV-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.59
Rot. Bonds3

About N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111167951) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111167951
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCC(=O)N1CCCc2ccccc21)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H27N5O3/c1-23-22(26-13-11-25(12-14-26)21(29)19-9-5-15-30-19)24-16-20(28)27-10-4-7-17-6-2-3-8-18(17)27/h2-3,5-6,8-9,15H,4,7,10-14,16H2,1H3,(H,23,24)
InChIKeyJKVTZIJONLFRBV-UHFFFAOYSA-N
XLogP1.59
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.59
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'}

Analyze N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111251881
N-[2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 51218620
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]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946419
N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166772
2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylacetamide
CID 119130465
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378218
1-(2,3-dihydroindol-1-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 37376175
4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 119130400
N-[(5-bromothiophen-2-yl)methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167920
4-(furan-2-carbonyl)-N'-methyl-N-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111167773
N-[2-[benzyl(methyl)amino]ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167108

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (CID 111167951) is N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(/NCC(=O)N1CCCc2ccccc21)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is JKVTZIJONLFRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-23-22(26-13-11-25(12-14-26)21(29)19-9-5-15-30-19)24-16-20(28)27-10-4-7-17-6-2-3-8-18(17)27/h2-3,5-6,8-9,15H,4,7,10-14,16H2,1H3,(H,23,24).
What are the key properties of N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 409.49 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111167951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).