N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide

C18H27N5O — CID 109391790

IUPACN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCC1=CCOCC1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H27N5O/c1-19-18(21-9-5-16-6-14-24-15-7-16)23-12-10-22(11-13-23)17-4-2-3-8-20-17/h2-4,6,8H,5,7,9-15H2,1H3,(H,19,21)
InChIKeyXZTQIQCQSIBWDV-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.52
Rot. Bonds4

About N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide

N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 109391790) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID109391790
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCC1=CCOCC1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H27N5O/c1-19-18(21-9-5-16-6-14-24-15-7-16)23-12-10-22(11-13-23)17-4-2-3-8-20-17/h2-4,6,8H,5,7,9-15H2,1H3,(H,19,21)
InChIKeyXZTQIQCQSIBWDV-UHFFFAOYSA-N
XLogP1.52
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-4-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide
CID 111219091
N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220483
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 109391584
N'-methyl-N-[2-(3-methylphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219325
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221607
N'-methyl-N-(2-methylsulfanylethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221596
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111512727
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 109392667
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219059
N-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111218994
N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]furan-2-carboxamide
CID 111219555
N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221128

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 109391790) is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCCC1=CCOCC1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is XZTQIQCQSIBWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-19-18(21-9-5-16-6-14-24-15-7-16)23-12-10-22(11-13-23)17-4-2-3-8-20-17/h2-4,6,8H,5,7,9-15H2,1H3,(H,19,21).
What are the key properties of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 329.45 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 109391790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).