N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide

C22H38IN5O2 — CID 111133548

IUPACN-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C22H37N5O2.HI/c1-3-23-22(24-11-6-12-25-13-9-19(28)10-14-25)27-17-15-26(16-18-27)20-7-4-5-8-21(20)29-2;/h4-5,7-8,19,28H,3,6,9-18H2,1-2H3,(H,23,24);1H
InChIKeyDJIBXWZDDCXVKA-UHFFFAOYSA-N
MW531.48 g/mol
LogP2.25
Rot. Bonds7

About N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111133548) has the molecular formula C22H38IN5O2 and a molecular weight of 531.48 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111133548
Molecular FormulaC22H38IN5O2
Molecular Weight531.48 g/mol
Exact Mass531.21
IUPAC NameN-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C22H37N5O2.HI/c1-3-23-22(24-11-6-12-25-13-9-19(28)10-14-25)27-17-15-26(16-18-27)20-7-4-5-8-21(20)29-2;/h4-5,7-8,19,28H,3,6,9-18H2,1-2H3,(H,23,24);1H
InChIKeyDJIBXWZDDCXVKA-UHFFFAOYSA-N
XLogP2.25
TPSA63.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
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'-[3-(dimethylamino)propyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133312
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
N'-(4-ethoxybutyl)-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133402
N-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111133052
N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133454
N-ethyl-4-(2-methoxyphenyl)-N'-[2-(oxolan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111132732
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide
CID 111363367
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide
CID 111264177
N-ethyl-4-(2-methoxyphenyl)-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111132845
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133433
N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111133630
N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133965

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide (CID 111133548) is N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN1CCC(O)CC1)N1CCN(c2ccccc2OC)CC1.I.
What is the InChIKey of N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is DJIBXWZDDCXVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2.HI/c1-3-23-22(24-11-6-12-25-13-9-19(28)10-14-25)27-17-15-26(16-18-27)20-7-4-5-8-21(20)29-2;/h4-5,7-8,19,28H,3,6,9-18H2,1-2H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111133548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).