N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide

C21H29IN6O — CID 111219946

IUPACN-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
SMILESCCc1cccc(NC(=O)CN/C(=N\C)N2CCN(c3ccccn3)CC2)c1.I
InChIInChI=1S/C21H28N6O.HI/c1-3-17-7-6-8-18(15-17)25-20(28)16-24-21(22-2)27-13-11-26(12-14-27)19-9-4-5-10-23-19;/h4-10,15H,3,11-14,16H2,1-2H3,(H,22,24)(H,25,28);1H
InChIKeyAHBLRRVEDZEIAQ-UHFFFAOYSA-N
MW508.41 g/mol
LogP2.60
Rot. Bonds5

About N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide

N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 111219946) has the molecular formula C21H29IN6O and a molecular weight of 508.41 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
PubChem CID111219946
Molecular FormulaC21H29IN6O
Molecular Weight508.41 g/mol
Exact Mass508.14
IUPAC NameN-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
SMILESCCc1cccc(NC(=O)CN/C(=N\C)N2CCN(c3ccccn3)CC2)c1.I
InChIInChI=1S/C21H28N6O.HI/c1-3-17-7-6-8-18(15-17)25-20(28)16-24-21(22-2)27-13-11-26(12-14-27)19-9-4-5-10-23-19;/h4-10,15H,3,11-14,16H2,1-2H3,(H,22,24)(H,25,28);1H
InChIKeyAHBLRRVEDZEIAQ-UHFFFAOYSA-N
XLogP2.60
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111219478
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide
CID 111221389
2-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 111219525
N-methyl-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119130899
N-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111220192
2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide
CID 111205580
4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111219588
N-methyl-3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111220897
N-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111218994
N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221392
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111218928
N'-methyl-N-[2-(3-methylphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219325

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide (CID 111219946) is N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide is CCc1cccc(NC(=O)CN/C(=N\C)N2CCN(c3ccccn3)CC2)c1.I.
What is the InChIKey of N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is AHBLRRVEDZEIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O.HI/c1-3-17-7-6-8-18(15-17)25-20(28)16-24-21(22-2)27-13-11-26(12-14-27)19-9-4-5-10-23-19;/h4-10,15H,3,11-14,16H2,1-2H3,(H,22,24)(H,25,28);1H.
What are the key properties of N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide?
N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 508.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111219946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).