N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C22H38IN5O — CID 111133454

IUPACN-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCN1CCC(C/N=C(\NCC)N2CCN(c3ccccc3OC)CC2)C1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-11-25-12-10-19(18-25)17-24-22(23-5-2)27-15-13-26(14-16-27)20-8-6-7-9-21(20)28-3;/h6-9,19H,4-5,10-18H2,1-3H3,(H,23,24);1H
InChIKeyQXFZFIUZOXFQSD-UHFFFAOYSA-N
MW515.48 g/mol
LogP3.13
Rot. Bonds7

About N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111133454) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111133454
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC NameN-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCN1CCC(C/N=C(\NCC)N2CCN(c3ccccc3OC)CC2)C1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-11-25-12-10-19(18-25)17-24-22(23-5-2)27-15-13-26(14-16-27)20-8-6-7-9-21(20)28-3;/h6-9,19H,4-5,10-18H2,1-3H3,(H,23,24);1H
InChIKeyQXFZFIUZOXFQSD-UHFFFAOYSA-N
XLogP3.13
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164339
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133548
N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426627
N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111149259
N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984193
4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962488
4-(2-chlorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111177382
N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733902
ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164014
N-ethyl-4-(2-methoxyphenyl)-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 75420816
2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111133838
3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111725115

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111133454) is N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCCN1CCC(C/N=C(\NCC)N2CCN(c3ccccc3OC)CC2)C1.I.
What is the InChIKey of N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QXFZFIUZOXFQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-4-11-25-12-10-19(18-25)17-24-22(23-5-2)27-15-13-26(14-16-27)20-8-6-7-9-21(20)28-3;/h6-9,19H,4-5,10-18H2,1-3H3,(H,23,24);1H.
What are the key properties of N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111133454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).