N-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C22H34IN7 — CID 111206393

IUPACN-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCN(C)c1ccccc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C22H33N7.HI/c1-3-23-21(24-12-7-8-15-27(2)20-10-5-4-6-11-20)28-16-18-29(19-17-28)22-25-13-9-14-26-22;/h4-6,9-11,13-14H,3,7-8,12,15-19H2,1-2H3,(H,23,24);1H
InChIKeyJVRRAPTXYFIDBD-UHFFFAOYSA-N
MW523.47 g/mol
LogP3.10
Rot. Bonds8

About N-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111206393) has the molecular formula C22H34IN7 and a molecular weight of 523.47 g/mol. Its IUPAC name is N-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111206393
Molecular FormulaC22H34IN7
Molecular Weight523.47 g/mol
Exact Mass523.19
IUPAC NameN-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCN(C)c1ccccc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C22H33N7.HI/c1-3-23-21(24-12-7-8-15-27(2)20-10-5-4-6-11-20)28-16-18-29(19-17-28)22-25-13-9-14-26-22;/h4-6,9-11,13-14H,3,7-8,12,15-19H2,1-2H3,(H,23,24);1H
InChIKeyJVRRAPTXYFIDBD-UHFFFAOYSA-N
XLogP3.10
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[2-(N-methylanilino)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219236
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
N-ethyl-N'-[3-(N-methylanilino)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955759
N'-(5,5-dimethylhexyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205279
4-acetyl-N-ethyl-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide
CID 110962977
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207898
N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206539
N-ethyl-N'-(2-methoxy-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205841
N-ethyl-N'-[2-(N-methylanilino)ethyl]pyrrolidine-1-carboximidamide
CID 110956598
N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219293
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206238
N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207699

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111206393) is N-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCN(C)c1ccccc1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is JVRRAPTXYFIDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7.HI/c1-3-23-21(24-12-7-8-15-27(2)20-10-5-4-6-11-20)28-16-18-29(19-17-28)22-25-13-9-14-26-22;/h4-6,9-11,13-14H,3,7-8,12,15-19H2,1-2H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 523.47 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-(N-methylanilino)butyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111206393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).