N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C24H39IN4O3 — CID 111746646

IUPACN-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C24H38N4O3.HI/c1-3-25-24(28-14-11-21(18-28)19-31-16-15-30-2)26-17-20-7-9-22(10-8-20)23(29)27-12-5-4-6-13-27;/h7-10,21H,3-6,11-19H2,1-2H3,(H,25,26);1H
InChIKeyHMFWXHMJVGMCOC-UHFFFAOYSA-N
MW558.51 g/mol
LogP3.38
Rot. Bonds9

About N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111746646) has the molecular formula C24H39IN4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111746646
Molecular FormulaC24H39IN4O3
Molecular Weight558.51 g/mol
Exact Mass558.21
IUPAC NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C24H38N4O3.HI/c1-3-25-24(28-14-11-21(18-28)19-31-16-15-30-2)26-17-20-7-9-22(10-8-20)23(29)27-12-5-4-6-13-27;/h7-10,21H,3-6,11-19H2,1-2H3,(H,25,26);1H
InChIKeyHMFWXHMJVGMCOC-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 53.38
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-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111747539
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N'-[(4-tert-butylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746116
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111745777
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745756
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748272
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111746111
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747383
ethyl 4-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzoate;hydroiodide
CID 111737304
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745845
N-[3-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111746241
N-[3-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111747770

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111746646) is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)N1CCC(COCCOC)C1.I.
What is the InChIKey of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is HMFWXHMJVGMCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3.HI/c1-3-25-24(28-14-11-21(18-28)19-31-16-15-30-2)26-17-20-7-9-22(10-8-20)23(29)27-12-5-4-6-13-27;/h7-10,21H,3-6,11-19H2,1-2H3,(H,25,26);1H.
What are the key properties of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111746646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).