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

C22H31IN6O — CID 111219478

IUPACN-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(CN/C(=N\C)N2CCN(c3ccccn3)CC2)c1.I
InChIInChI=1S/C22H30N6O.HI/c1-3-7-21(29)26-19-9-6-8-18(16-19)17-25-22(23-2)28-14-12-27(13-15-28)20-10-4-5-11-24-20;/h4-6,8-11,16H,3,7,12-15,17H2,1-2H3,(H,23,25)(H,26,29);1H
InChIKeyVECMEEWCPSQUMU-UHFFFAOYSA-N
MW522.44 g/mol
LogP3.34
Rot. Bonds6

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

N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111219478) has the molecular formula C22H31IN6O and a molecular weight of 522.44 g/mol. Its IUPAC name is N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111219478
Molecular FormulaC22H31IN6O
Molecular Weight522.44 g/mol
Exact Mass522.16
IUPAC NameN-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(CN/C(=N\C)N2CCN(c3ccccn3)CC2)c1.I
InChIInChI=1S/C22H30N6O.HI/c1-3-7-21(29)26-19-9-6-8-18(16-19)17-25-22(23-2)28-14-12-27(13-15-28)20-10-4-5-11-24-20;/h4-6,8-11,16H,3,7,12-15,17H2,1-2H3,(H,23,25)(H,26,29);1H
InChIKeyVECMEEWCPSQUMU-UHFFFAOYSA-N
XLogP3.34
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 53.34
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]acetamide
CID 111221389
N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 111219946
N-methyl-3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111220897
N-[4-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide
CID 111207226
N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111154040
2-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 111219525
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
4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111219588
N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide
CID 111738800
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219559
N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219814

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (CID 111219478) is N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1cccc(CN/C(=N\C)N2CCN(c3ccccn3)CC2)c1.I.
What is the InChIKey of N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is VECMEEWCPSQUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.HI/c1-3-7-21(29)26-19-9-6-8-18(16-19)17-25-22(23-2)28-14-12-27(13-15-28)20-10-4-5-11-24-20;/h4-6,8-11,16H,3,7,12-15,17H2,1-2H3,(H,23,25)(H,26,29);1H.
What are the key properties of N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 522.44 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111219478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).