N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C22H38IN5O — CID 109425771

IUPACN-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-23-22(24-18-19(2)26-16-14-25(3)15-17-26)27-12-10-21(11-13-27)28-20-8-6-5-7-9-20;/h5-9,19,21H,4,10-18H2,1-3H3,(H,23,24);1H
InChIKeyGHNCDOOHHRNMRZ-UHFFFAOYSA-N
MW515.48 g/mol
LogP2.75
Rot. Bonds6

About N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109425771) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109425771
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC NameN-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-23-22(24-18-19(2)26-16-14-25(3)15-17-26)27-12-10-21(11-13-27)28-20-8-6-5-7-9-20;/h5-9,19,21H,4,10-18H2,1-3H3,(H,23,24);1H
InChIKeyGHNCDOOHHRNMRZ-UHFFFAOYSA-N
XLogP2.75
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.75
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-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427576
N-ethyl-N'-[2-(2-methoxyphenyl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425735
N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426614
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426597
N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426561
N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427283
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109426489
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426164
3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109427886
N'-[3-(dimethylamino)propyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427920
N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109428156
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109425771) is N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)N1CCN(C)CC1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is GHNCDOOHHRNMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-4-23-22(24-18-19(2)26-16-14-25(3)15-17-26)27-12-10-21(11-13-27)28-20-8-6-5-7-9-20;/h5-9,19,21H,4,10-18H2,1-3H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109425771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).