N-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

C25H35IN4O2 — CID 111526896

IUPACN-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N/C)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C25H34N4O2.HI/c1-3-28(17-21-10-6-4-7-11-21)24(30)16-27-25(26-2)29-15-14-23(18-29)20-31-19-22-12-8-5-9-13-22;/h4-13,23H,3,14-20H2,1-2H3,(H,26,27);1H
InChIKeyFHAIVVWKBSRZFP-UHFFFAOYSA-N
MW550.49 g/mol
LogP3.77
Rot. Bonds9

About N-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

N-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 111526896) has the molecular formula C25H35IN4O2 and a molecular weight of 550.49 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
PubChem CID111526896
Molecular FormulaC25H35IN4O2
Molecular Weight550.49 g/mol
Exact Mass550.18
IUPAC NameN-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N/C)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C25H34N4O2.HI/c1-3-28(17-21-10-6-4-7-11-21)24(30)16-27-25(26-2)29-15-14-23(18-29)20-31-19-22-12-8-5-9-13-22;/h4-13,23H,3,14-20H2,1-2H3,(H,26,27);1H
InChIKeyFHAIVVWKBSRZFP-UHFFFAOYSA-N
XLogP3.77
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 53.77
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-benzyl-N-ethyl-2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111746068
N-benzyl-N-ethyl-2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111746069
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N-benzyl-N-ethyl-2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 111145203
tert-butyl N-ethyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111527450
N-[3-[benzyl(methyl)amino]propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527506
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526104
ethyl 1-[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156784
N-(3-ethoxypropyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526037
N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525695
N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111985276

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (CID 111526896) is N-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is CCN(Cc1ccccc1)C(=O)CN/C(=N/C)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is FHAIVVWKBSRZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2.HI/c1-3-28(17-21-10-6-4-7-11-21)24(30)16-27-25(26-2)29-15-14-23(18-29)20-31-19-22-12-8-5-9-13-22;/h4-13,23H,3,14-20H2,1-2H3,(H,26,27);1H.
What are the key properties of N-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
N-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111526896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).