N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C23H41IN4O — CID 109427634

IUPACN'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCCCCN(C)C)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H40N4O.HI/c1-4-24-23(25-17-11-6-5-7-12-18-26(2)3)27-19-15-22(16-20-27)28-21-13-9-8-10-14-21;/h8-10,13-14,22H,4-7,11-12,15-20H2,1-3H3,(H,24,25);1H
InChIKeyZMRRRQCGSMLURE-UHFFFAOYSA-N
MW516.51 g/mol
LogP4.63
Rot. Bonds11

About N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109427634) has the molecular formula C23H41IN4O and a molecular weight of 516.51 g/mol. Its IUPAC name is N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109427634
Molecular FormulaC23H41IN4O
Molecular Weight516.51 g/mol
Exact Mass516.23
IUPAC NameN'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCCCCN(C)C)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H40N4O.HI/c1-4-24-23(25-17-11-6-5-7-12-18-26(2)3)27-19-15-22(16-20-27)28-21-13-9-8-10-14-21;/h8-10,13-14,22H,4-7,11-12,15-20H2,1-3H3,(H,24,25);1H
InChIKeyZMRRRQCGSMLURE-UHFFFAOYSA-N
XLogP4.63
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427920
N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426561
N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426614
N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426217
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874
N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109428216
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425791
1-[3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 109426949
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426597
N-ethyl-N'-(3-imidazol-1-ylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426971
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427272
N-ethyl-N'-(2-morpholin-4-ylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427606

Frequently Asked Questions

What is the IUPAC name of N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109427634) is N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCCCCN(C)C)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is ZMRRRQCGSMLURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O.HI/c1-4-24-23(25-17-11-6-5-7-12-18-26(2)3)27-19-15-22(16-20-27)28-21-13-9-8-10-14-21;/h8-10,13-14,22H,4-7,11-12,15-20H2,1-3H3,(H,24,25);1H.
What are the key properties of N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 516.51 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109427634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).