2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide

C21H31IN4O4 — CID 111246098

IUPAC2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
SMILESCCOc1ccc(CCN/C(=N/C)NCC(=O)NCc2ccco2)cc1OCC.I
InChIInChI=1S/C21H30N4O4.HI/c1-4-27-18-9-8-16(13-19(18)28-5-2)10-11-23-21(22-3)25-15-20(26)24-14-17-7-6-12-29-17;/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,24,26)(H2,22,23,25);1H
InChIKeyNAAPTISFGRGWTH-UHFFFAOYSA-N
MW530.41 g/mol
LogP2.72
Rot. Bonds11

About 2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide

2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide (PubChem CID 111246098) has the molecular formula C21H31IN4O4 and a molecular weight of 530.41 g/mol. Its IUPAC name is 2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
PubChem CID111246098
Molecular FormulaC21H31IN4O4
Molecular Weight530.41 g/mol
Exact Mass530.14
IUPAC Name2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
SMILESCCOc1ccc(CCN/C(=N/C)NCC(=O)NCc2ccco2)cc1OCC.I
InChIInChI=1S/C21H30N4O4.HI/c1-4-27-18-9-8-16(13-19(18)28-5-2)10-11-23-21(22-3)25-15-20(26)24-14-17-7-6-12-29-17;/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,24,26)(H2,22,23,25);1H
InChIKeyNAAPTISFGRGWTH-UHFFFAOYSA-N
XLogP2.72
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.41
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;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

2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111574163
2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111201806
3-[2-[[N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668394
N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111573992
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111574220
1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111337598
2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111130687
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007972
N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111246277
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(furan-2-ylmethyl)propanediamide
CID 108945055
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111246046
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111245595

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide (CID 111246098) is 2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide is CCOc1ccc(CCN/C(=N/C)NCC(=O)NCc2ccco2)cc1OCC.I.
What is the InChIKey of 2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
The InChIKey is NAAPTISFGRGWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4.HI/c1-4-27-18-9-8-16(13-19(18)28-5-2)10-11-23-21(22-3)25-15-20(26)24-14-17-7-6-12-29-17;/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,24,26)(H2,22,23,25);1H.
What are the key properties of 2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide has a molecular weight of 530.41 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide is sourced from PubChem (CID 111246098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).