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

C22H31IN4O4 — CID 111296736

IUPAC2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccc(OC)cc1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C22H30N4O4.HI/c1-23-22(26(2)15-17-8-11-19(29-4)12-20(17)30-5)25-14-21(27)24-13-16-6-9-18(28-3)10-7-16;/h6-12H,13-15H2,1-5H3,(H,23,25)(H,24,27);1H
InChIKeyINNBOLZDXNASCU-UHFFFAOYSA-N
MW542.42 g/mol
LogP2.65
Rot. Bonds9

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

2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (PubChem CID 111296736) has the molecular formula C22H31IN4O4 and a molecular weight of 542.42 g/mol. Its IUPAC name is 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
PubChem CID111296736
Molecular FormulaC22H31IN4O4
Molecular Weight542.42 g/mol
Exact Mass542.14
IUPAC Name2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccc(OC)cc1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C22H30N4O4.HI/c1-23-22(26(2)15-17-8-11-19(29-4)12-20(17)30-5)25-14-21(27)24-13-16-6-9-18(28-3)10-7-16;/h6-12H,13-15H2,1-5H3,(H,23,25)(H,24,27);1H
InChIKeyINNBOLZDXNASCU-UHFFFAOYSA-N
XLogP2.65
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
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-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]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

N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111297069
1-[(2,4-dimethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111296037
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111296334
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
N-benzyl-2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
CID 111272293
N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111297082
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111297383
N-butan-2-yl-4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111296061
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111296258
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296288
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111297072
1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111296056

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The IUPAC name of 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (CID 111296736) is 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is C/N=C(\NCC(=O)NCc1ccc(OC)cc1)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The InChIKey is INNBOLZDXNASCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4.HI/c1-23-22(26(2)15-17-8-11-19(29-4)12-20(17)30-5)25-14-21(27)24-13-16-6-9-18(28-3)10-7-16;/h6-12H,13-15H2,1-5H3,(H,23,25)(H,24,27);1H.
What are the key properties of 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide has a molecular weight of 542.42 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is sourced from PubChem (CID 111296736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).