2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

C19H31IN4O3 — CID 111959622

IUPAC2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCOC1CCN(/C(=N/C)NCC(=O)NCc2ccc(OC)cc2)CC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-4-26-17-9-11-23(12-10-17)19(20-2)22-14-18(24)21-13-15-5-7-16(25-3)8-6-15;/h5-8,17H,4,9-14H2,1-3H3,(H,20,22)(H,21,24);1H
InChIKeyDOVYPRNQQJNCCQ-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.01
Rot. Bonds7

About 2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (PubChem CID 111959622) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
PubChem CID111959622
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Name2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCOC1CCN(/C(=N/C)NCC(=O)NCc2ccc(OC)cc2)CC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-4-26-17-9-11-23(12-10-17)19(20-2)22-14-18(24)21-13-15-5-7-16(25-3)8-6-15;/h5-8,17H,4,9-14H2,1-3H3,(H,20,22)(H,21,24);1H
InChIKeyDOVYPRNQQJNCCQ-UHFFFAOYSA-N
XLogP2.01
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
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

N-[(4-methoxyphenyl)methyl]-2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]acetamide
CID 111210945
4-ethoxy-N-[(6-methoxynaphthalen-2-yl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 111960731
N-[(4-methoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210992
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958580
4-ethoxy-N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111959684
N-[5-[[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111960878
N-benzyl-3-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 111960875
4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958268
2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111184427
N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111731583
4-ethoxy-N'-methyl-N-[(4-sulfamoylphenyl)methyl]piperidine-1-carboximidamide
CID 111959721

Frequently Asked Questions

What is the IUPAC name of 2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The IUPAC name of 2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (CID 111959622) is 2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.
What is the SMILES notation for 2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The canonical SMILES for 2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is CCOC1CCN(/C(=N/C)NCC(=O)NCc2ccc(OC)cc2)CC1.I.
What is the InChIKey of 2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The InChIKey is DOVYPRNQQJNCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-4-26-17-9-11-23(12-10-17)19(20-2)22-14-18(24)21-13-15-5-7-16(25-3)8-6-15;/h5-8,17H,4,9-14H2,1-3H3,(H,20,22)(H,21,24);1H.
What are the key properties of 2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is sourced from PubChem (CID 111959622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).