N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C21H28IN7 — CID 111220408

IUPACN-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H27N7.HI/c1-3-22-21(24-16-20-25-17-8-4-5-9-18(17)26(20)2)28-14-12-27(13-15-28)19-10-6-7-11-23-19;/h4-11H,3,12-16H2,1-2H3,(H,22,24);1H
InChIKeyVOSBWEZRAAUPKF-UHFFFAOYSA-N
MW505.41 g/mol
LogP2.87
Rot. Bonds4

About N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111220408) has the molecular formula C21H28IN7 and a molecular weight of 505.41 g/mol. Its IUPAC name is N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111220408
Molecular FormulaC21H28IN7
Molecular Weight505.41 g/mol
Exact Mass505.15
IUPAC NameN-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H27N7.HI/c1-3-22-21(24-16-20-25-17-8-4-5-9-18(17)26(20)2)28-14-12-27(13-15-28)19-10-6-7-11-23-19;/h4-11H,3,12-16H2,1-2H3,(H,22,24);1H
InChIKeyVOSBWEZRAAUPKF-UHFFFAOYSA-N
XLogP2.87
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379124
N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221136
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220929
N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221286
N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221394
N'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220210
N-ethyl-N'-(2-pyrazol-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221696
N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301686
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111221134
N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219816
N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219766
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220797

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111220408) is N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nc2ccccc2n1C)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is VOSBWEZRAAUPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7.HI/c1-3-22-21(24-16-20-25-17-8-4-5-9-18(17)26(20)2)28-14-12-27(13-15-28)19-10-6-7-11-23-19;/h4-11H,3,12-16H2,1-2H3,(H,22,24);1H.
What are the key properties of N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 505.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111220408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).