2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide

C20H27IN4O3 — CID 111296334

IUPAC2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C20H26N4O3.HI/c1-21-20(22-13-19(25)23-16-8-6-5-7-9-16)24(2)14-15-10-11-17(26-3)12-18(15)27-4;/h5-12H,13-14H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeyUGYMAYGXFWQOSR-UHFFFAOYSA-N
MW498.37 g/mol
LogP2.97
Rot. Bonds7

About 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide

2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide (PubChem CID 111296334) has the molecular formula C20H27IN4O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
PubChem CID111296334
Molecular FormulaC20H27IN4O3
Molecular Weight498.37 g/mol
Exact Mass498.11
IUPAC Name2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C20H26N4O3.HI/c1-21-20(22-13-19(25)23-16-8-6-5-7-9-16)24(2)14-15-10-11-17(26-3)12-18(15)27-4;/h5-12H,13-14H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeyUGYMAYGXFWQOSR-UHFFFAOYSA-N
XLogP2.97
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 52.97
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

2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111297383
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111296736
N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111297082
N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111296586
N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111297069
2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111275836
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111297381
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296288
3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297210
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297032
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
1-[(2,4-dimethoxyphenyl)methyl]-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine;hydroiodide
CID 111296428

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide (CID 111296334) is 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide is C/N=C(\NCC(=O)Nc1ccccc1)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The InChIKey is UGYMAYGXFWQOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.HI/c1-21-20(22-13-19(25)23-16-8-6-5-7-9-16)24(2)14-15-10-11-17(26-3)12-18(15)27-4;/h5-12H,13-14H2,1-4H3,(H,21,22)(H,23,25);1H.
What are the key properties of 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide has a molecular weight of 498.37 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide is sourced from PubChem (CID 111296334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).