N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide

C22H37IN4O2 — CID 111728054

IUPACN-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCOCc1ccccc1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C22H36N4O2.HI/c1-2-23-22(26-12-10-21(18-26)25-13-16-27-17-14-25)24-11-6-7-15-28-19-20-8-4-3-5-9-20;/h3-5,8-9,21H,2,6-7,10-19H2,1H3,(H,23,24);1H
InChIKeyXYVKYDJQQOIBAP-UHFFFAOYSA-N
MW516.47 g/mol
LogP2.97
Rot. Bonds9

About N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111728054) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111728054
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC NameN-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCOCc1ccccc1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C22H36N4O2.HI/c1-2-23-22(26-12-10-21(18-26)25-13-16-27-17-14-25)24-11-6-7-15-28-19-20-8-4-3-5-9-20;/h3-5,8-9,21H,2,6-7,10-19H2,1H3,(H,23,24);1H
InChIKeyXYVKYDJQQOIBAP-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-4-methyl-N'-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 111210298
N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111726429
N'-(2-butoxyethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728652
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726547
N-ethyl-3-morpholin-4-yl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728740
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726072
N-[2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111726482
N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726109
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 109449094
N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111984466
N-ethyl-N'-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726484
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726092

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111728054) is N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCOCc1ccccc1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is XYVKYDJQQOIBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-2-23-22(26-12-10-21(18-26)25-13-16-27-17-14-25)24-11-6-7-15-28-19-20-8-4-3-5-9-20;/h3-5,8-9,21H,2,6-7,10-19H2,1H3,(H,23,24);1H.
What are the key properties of N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111728054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).