3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C21H42IN5O — CID 111997198

IUPAC3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCOCC1CCN(/C(=N\C)NCC2(N3CCCCC3)CCN(C)CC2)C1.I
InChIInChI=1S/C21H41N5O.HI/c1-4-27-17-19-8-13-25(16-19)20(22-2)23-18-21(9-14-24(3)15-10-21)26-11-6-5-7-12-26;/h19H,4-18H2,1-3H3,(H,22,23);1H
InChIKeyPBGXGHNCAHRORR-UHFFFAOYSA-N
MW507.51 g/mol
LogP2.49
Rot. Bonds6

About 3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111997198) has the molecular formula C21H42IN5O and a molecular weight of 507.51 g/mol. Its IUPAC name is 3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111997198
Molecular FormulaC21H42IN5O
Molecular Weight507.51 g/mol
Exact Mass507.24
IUPAC Name3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCOCC1CCN(/C(=N\C)NCC2(N3CCCCC3)CCN(C)CC2)C1.I
InChIInChI=1S/C21H41N5O.HI/c1-4-27-17-19-8-13-25(16-19)20(22-2)23-18-21(9-14-24(3)15-10-21)26-11-6-5-7-12-26;/h19H,4-18H2,1-3H3,(H,22,23);1H
InChIKeyPBGXGHNCAHRORR-UHFFFAOYSA-N
XLogP2.49
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 52.49
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'}

Analyze 3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996894
N',4-dimethyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperidine-1-carboximidamide
CID 111497443
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119152828
N-cyclobutyl-3-(ethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119154357
4-acetyl-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119139362
tert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111993683
1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111998846
3-(ethoxymethyl)-N-(2-ethylbutyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111998274
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119152904
methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111992948
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111996739
ethyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111497699

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111997198) is 3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCOCC1CCN(/C(=N\C)NCC2(N3CCCCC3)CCN(C)CC2)C1.I.
What is the InChIKey of 3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is PBGXGHNCAHRORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O.HI/c1-4-27-17-19-8-13-25(16-19)20(22-2)23-18-21(9-14-24(3)15-10-21)26-11-6-5-7-12-26;/h19H,4-18H2,1-3H3,(H,22,23);1H.
What are the key properties of 3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 507.51 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111997198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).