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

C22H37IN4O — CID 109426627

IUPACN-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCCN1CCC(C/N=C(\NCC)N2CCC(Oc3ccccc3)CC2)C1.I
InChIInChI=1S/C22H36N4O.HI/c1-3-13-25-14-10-19(18-25)17-24-22(23-4-2)26-15-11-21(12-16-26)27-20-8-6-5-7-9-20;/h5-9,19,21H,3-4,10-18H2,1-2H3,(H,23,24);1H
InChIKeyNMBVJLMWVJVGDV-UHFFFAOYSA-N
MW500.47 g/mol
LogP3.85
Rot. Bonds7

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

N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109426627) has the molecular formula C22H37IN4O and a molecular weight of 500.47 g/mol. Its IUPAC name is N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID109426627
Molecular FormulaC22H37IN4O
Molecular Weight500.47 g/mol
Exact Mass500.20
IUPAC NameN-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCCN1CCC(C/N=C(\NCC)N2CCC(Oc3ccccc3)CC2)C1.I
InChIInChI=1S/C22H36N4O.HI/c1-3-13-25-14-10-19(18-25)17-24-22(23-4-2)26-15-11-21(12-16-26)27-20-8-6-5-7-9-20;/h5-9,19,21H,3-4,10-18H2,1-2H3,(H,23,24);1H
InChIKeyNMBVJLMWVJVGDV-UHFFFAOYSA-N
XLogP3.85
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 53.85
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-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427283
N'-methyl-4-phenoxy-N-[(1-propylpiperidin-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426317
3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111725115
4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide
CID 109414811
N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133454
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874
4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962488
N-ethyl-4-phenoxy-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide
CID 109427207
N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109428071
N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426137
N-ethyl-N'-(2-morpholin-4-ylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427606
N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426968

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide (CID 109426627) is N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide is CCCN1CCC(C/N=C(\NCC)N2CCC(Oc3ccccc3)CC2)C1.I.
What is the InChIKey of N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is NMBVJLMWVJVGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O.HI/c1-3-13-25-14-10-19(18-25)17-24-22(23-4-2)26-15-11-21(12-16-26)27-20-8-6-5-7-9-20;/h5-9,19,21H,3-4,10-18H2,1-2H3,(H,23,24);1H.
What are the key properties of N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109426627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).