N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C25H35IN4O — CID 109426041

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCCN1CCc2ccccc2C1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C25H34N4O.HI/c1-26-25(29-18-13-24(14-19-29)30-23-10-3-2-4-11-23)27-15-7-16-28-17-12-21-8-5-6-9-22(21)20-28;/h2-6,8-11,24H,7,12-20H2,1H3,(H,26,27);1H
InChIKeyIAHWFKJCRVCRIU-UHFFFAOYSA-N
MW534.49 g/mol
LogP4.17
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109426041) has the molecular formula C25H35IN4O and a molecular weight of 534.49 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109426041
Molecular FormulaC25H35IN4O
Molecular Weight534.49 g/mol
Exact Mass534.19
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCCN1CCc2ccccc2C1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C25H34N4O.HI/c1-26-25(29-18-13-24(14-19-29)30-23-10-3-2-4-11-23)27-15-7-16-28-17-12-21-8-5-6-9-22(21)20-28;/h2-6,8-11,24H,7,12-20H2,1H3,(H,26,27);1H
InChIKeyIAHWFKJCRVCRIU-UHFFFAOYSA-N
XLogP4.17
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 54.17
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-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111211752
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447442
N'-methyl-N-(4-methylpentyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426779
N'-methyl-4-phenoxy-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 109427767
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164176
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426731
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164177
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426732

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109426041) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is C/N=C(/NCCCN1CCc2ccccc2C1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is IAHWFKJCRVCRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O.HI/c1-26-25(29-18-13-24(14-19-29)30-23-10-3-2-4-11-23)27-15-7-16-28-17-12-21-8-5-6-9-22(21)20-28;/h2-6,8-11,24H,7,12-20H2,1H3,(H,26,27);1H.
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 534.49 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109426041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).