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

C21H36IN5O2 — CID 111186421

IUPACN'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCN(CCOC)C1CC1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C21H35N5O2.HI/c1-3-22-21(23-10-11-24(16-17-28-2)18-8-9-18)26-14-12-25(13-15-26)19-6-4-5-7-20(19)27;/h4-7,18,27H,3,8-17H2,1-2H3,(H,22,23);1H
InChIKeyPURGSHXAJJBCFT-UHFFFAOYSA-N
MW517.46 g/mol
LogP2.21
Rot. Bonds9

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

N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111186421) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111186421
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC NameN'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCN(CCOC)C1CC1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C21H35N5O2.HI/c1-3-22-21(23-10-11-24(16-17-28-2)18-8-9-18)26-14-12-25(13-15-26)19-6-4-5-7-20(19)27;/h4-7,18,27H,3,8-17H2,1-2H3,(H,22,23);1H
InChIKeyPURGSHXAJJBCFT-UHFFFAOYSA-N
XLogP2.21
TPSA63.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133965
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185870
N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984855
N-ethyl-4-(2-fluorophenyl)-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111149023
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185271
N'-(3-butoxypropyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185673
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-(4-methylpiperidin-1-yl)ethyl]piperazine-1-carboximidamide
CID 111186028
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185280
N'-(cyclopropylmethyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184808
N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184980
tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111185755
N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111184699

Frequently Asked Questions

What is the IUPAC name of N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide (CID 111186421) is N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCN(CCOC)C1CC1)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is PURGSHXAJJBCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-3-22-21(23-10-11-24(16-17-28-2)18-8-9-18)26-14-12-25(13-15-26)19-6-4-5-7-20(19)27;/h4-7,18,27H,3,8-17H2,1-2H3,(H,22,23);1H.
What are the key properties of N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111186421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).