N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

C22H28N8 — CID 111221437

IUPACN-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H28N8/c1-3-23-22(29-14-12-28(13-15-29)20-6-4-5-9-25-20)27-17-19-7-8-21(26-16-19)30-11-10-24-18(30)2/h4-11,16H,3,12-15,17H2,1-2H3,(H,23,27)
InChIKeyMKPZGWOJQBJLJK-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.26
Rot. Bonds5

About N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111221437) has the molecular formula C22H28N8 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111221437
Molecular FormulaC22H28N8
Molecular Weight404.52 g/mol
Exact Mass404.24
IUPAC NameN-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H28N8/c1-3-23-22(29-14-12-28(13-15-29)20-6-4-5-9-25-20)27-17-19-7-8-21(26-16-19)30-11-10-24-18(30)2/h4-11,16H,3,12-15,17H2,1-2H3,(H,23,27)
InChIKeyMKPZGWOJQBJLJK-UHFFFAOYSA-N
XLogP2.26
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219781
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219682
N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111168538
N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263987
N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960640
N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442373
N-ethyl-4-(2-hydroxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111186250
N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955079
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111220147
N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442372
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219239
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide
CID 111221135

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111221437) is N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is MKPZGWOJQBJLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8/c1-3-23-22(29-14-12-28(13-15-29)20-6-4-5-9-25-20)27-17-19-7-8-21(26-16-19)30-11-10-24-18(30)2/h4-11,16H,3,12-15,17H2,1-2H3,(H,23,27).
What are the key properties of N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 404.52 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111221437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).