N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C20H34IN5O — CID 111133048

IUPACN-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN(CCN/C(=N\C)N1CCN(c2ccccc2OC)CC1)C1CC1.I
InChIInChI=1S/C20H33N5O.HI/c1-4-23(17-9-10-17)12-11-22-20(21-2)25-15-13-24(14-16-25)18-7-5-6-8-19(18)26-3;/h5-8,17H,4,9-16H2,1-3H3,(H,21,22);1H
InChIKeyUFNAPLKCBBCUCO-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.49
Rot. Bonds7

About N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111133048) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111133048
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC NameN-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN(CCN/C(=N\C)N1CCN(c2ccccc2OC)CC1)C1CC1.I
InChIInChI=1S/C20H33N5O.HI/c1-4-23(17-9-10-17)12-11-22-20(21-2)25-15-13-24(14-16-25)18-7-5-6-8-19(18)26-3;/h5-8,17H,4,9-16H2,1-3H3,(H,21,22);1H
InChIKeyUFNAPLKCBBCUCO-UHFFFAOYSA-N
XLogP2.49
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
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-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184981
N-(4-ethoxybutyl)-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133555
4-(2-methoxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111133651
4-(2-methoxyphenyl)-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111133606
methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
CID 111133525
4-(2-methoxyphenyl)-N'-methyl-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111983705
4-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133316
4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide
CID 111132814
N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133965
N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133420
N-[2-(furan-2-yl)ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133688
4-(2-methoxyphenyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111133202

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111133048) is N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is CCN(CCN/C(=N\C)N1CCN(c2ccccc2OC)CC1)C1CC1.I.
What is the InChIKey of N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is UFNAPLKCBBCUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-4-23(17-9-10-17)12-11-22-20(21-2)25-15-13-24(14-16-25)18-7-5-6-8-19(18)26-3;/h5-8,17H,4,9-16H2,1-3H3,(H,21,22);1H.
What are the key properties of N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111133048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).