N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C21H35IN4O — CID 109428016

IUPACN-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN1CCCCC1CN/C(=N\C)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C21H34N4O.HI/c1-3-24-14-8-7-9-18(24)17-23-21(22-2)25-15-12-20(13-16-25)26-19-10-5-4-6-11-19;/h4-6,10-11,18,20H,3,7-9,12-17H2,1-2H3,(H,22,23);1H
InChIKeyDSELCYVRLUZNRC-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.60
Rot. Bonds5

About N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109428016) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109428016
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC NameN-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN1CCCCC1CN/C(=N\C)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C21H34N4O.HI/c1-3-24-14-8-7-9-18(24)17-23-21(22-2)25-15-12-20(13-16-25)26-19-10-5-4-6-11-19;/h4-6,10-11,18,20H,3,7-9,12-17H2,1-2H3,(H,22,23);1H
InChIKeyDSELCYVRLUZNRC-UHFFFAOYSA-N
XLogP3.60
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.60
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'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427388
N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426968
N-[(1-ethylpiperidin-3-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426437
N'-methyl-N-(oxolan-2-ylmethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427130
N'-methyl-4-phenoxy-N-[(1-propylpiperidin-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426317
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426757
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
N-(2-methoxy-2-methylpropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425451
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425823
N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450075

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109428016) is N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is CCN1CCCCC1CN/C(=N\C)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is DSELCYVRLUZNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-3-24-14-8-7-9-18(24)17-23-21(22-2)25-15-12-20(13-16-25)26-19-10-5-4-6-11-19;/h4-6,10-11,18,20H,3,7-9,12-17H2,1-2H3,(H,22,23);1H.
What are the key properties of N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109428016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).