N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide

C24H33IN4O — CID 109426757

IUPACN'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(c2ccccc2)C1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C24H32N4O.HI/c1-25-24(26-18-20-12-15-28(19-20)21-8-4-2-5-9-21)27-16-13-23(14-17-27)29-22-10-6-3-7-11-22;/h2-11,20,23H,12-19H2,1H3,(H,25,26);1H
InChIKeyGCXNUOYRDYELFT-UHFFFAOYSA-N
MW520.46 g/mol
LogP4.25
Rot. Bonds5

About N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide

N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109426757) has the molecular formula C24H33IN4O and a molecular weight of 520.46 g/mol. Its IUPAC name is N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID109426757
Molecular FormulaC24H33IN4O
Molecular Weight520.46 g/mol
Exact Mass520.17
IUPAC NameN'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(c2ccccc2)C1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C24H32N4O.HI/c1-25-24(26-18-20-12-15-28(19-20)21-8-4-2-5-9-21)27-16-13-23(14-17-27)29-22-10-6-3-7-11-22;/h2-11,20,23H,12-19H2,1H3,(H,25,26);1H
InChIKeyGCXNUOYRDYELFT-UHFFFAOYSA-N
XLogP4.25
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109428071
N'-methyl-4-phenoxy-N-[(1-propylpiperidin-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426317
N-[(1-ethylpiperidin-3-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426437
4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111242727
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427388
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427353
N-(2,2-difluoroethyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426691
4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959963
N'-methyl-N-(oxolan-2-ylmethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427130
N'-methyl-N-(4-methylpentyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426779
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide (CID 109426757) is N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(c2ccccc2)C1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is GCXNUOYRDYELFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O.HI/c1-25-24(26-18-20-12-15-28(19-20)21-8-4-2-5-9-21)27-16-13-23(14-17-27)29-22-10-6-3-7-11-22;/h2-11,20,23H,12-19H2,1H3,(H,25,26);1H.
What are the key properties of N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109426757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).