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

C19H32IN5O — CID 111184981

IUPACN-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN(CCN/C(=N\C)N1CCN(c2ccccc2O)CC1)C1CC1.I
InChIInChI=1S/C19H31N5O.HI/c1-3-22(16-8-9-16)11-10-21-19(20-2)24-14-12-23(13-15-24)17-6-4-5-7-18(17)25;/h4-7,16,25H,3,8-15H2,1-2H3,(H,20,21);1H
InChIKeyMJIBOJBQBHUNPR-UHFFFAOYSA-N
MW473.40 g/mol
LogP2.19
Rot. Bonds6

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

N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111184981) has the molecular formula C19H32IN5O and a molecular weight of 473.40 g/mol. Its IUPAC name is N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111184981
Molecular FormulaC19H32IN5O
Molecular Weight473.40 g/mol
Exact Mass473.17
IUPAC NameN-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN(CCN/C(=N\C)N1CCN(c2ccccc2O)CC1)C1CC1.I
InChIInChI=1S/C19H31N5O.HI/c1-3-22(16-8-9-16)11-10-21-19(20-2)24-14-12-23(13-15-24)17-6-4-5-7-18(17)25;/h4-7,16,25H,3,8-15H2,1-2H3,(H,20,21);1H
InChIKeyMJIBOJBQBHUNPR-UHFFFAOYSA-N
XLogP2.19
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 52.19
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-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133048
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185870
N-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111186120
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
4-(2-hydroxyphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111185396
4-(2-hydroxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111185932
N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186409
N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184191
4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111185957
N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111186421
N-[2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111186056
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184554

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111184981) is N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is CCN(CCN/C(=N\C)N1CCN(c2ccccc2O)CC1)C1CC1.I.
What is the InChIKey of N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is MJIBOJBQBHUNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.HI/c1-3-22(16-8-9-16)11-10-21-19(20-2)24-14-12-23(13-15-24)17-6-4-5-7-18(17)25;/h4-7,16,25H,3,8-15H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 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-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111184981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).