N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C23H40IN5O — CID 109427576

IUPACN-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H39N5O.HI/c1-4-24-23(25-18-20(2)19-27-16-14-26(3)15-17-27)28-12-10-22(11-13-28)29-21-8-6-5-7-9-21;/h5-9,20,22H,4,10-19H2,1-3H3,(H,24,25);1H
InChIKeyHRBHGYQPQIFZDB-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.00
Rot. Bonds7

About N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109427576) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109427576
Molecular FormulaC23H40IN5O
Molecular Weight529.51 g/mol
Exact Mass529.23
IUPAC NameN-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H39N5O.HI/c1-4-24-23(25-18-20(2)19-27-16-14-26(3)15-17-27)28-12-10-22(11-13-28)29-21-8-6-5-7-9-21;/h5-9,20,22H,4,10-19H2,1-3H3,(H,24,25);1H
InChIKeyHRBHGYQPQIFZDB-UHFFFAOYSA-N
XLogP3.00
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.00
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-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425771
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-ethyl-N'-[2-(2-methoxyphenyl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425735
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111184921
N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426561
N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111243174
N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427283
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425799
N-ethyl-N'-(2-morpholin-4-ylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427606
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109427576) is N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is HRBHGYQPQIFZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-4-24-23(25-18-20(2)19-27-16-14-26(3)15-17-27)28-12-10-22(11-13-28)29-21-8-6-5-7-9-21;/h5-9,20,22H,4,10-19H2,1-3H3,(H,24,25);1H.
What are the key properties of N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109427576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).