4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide

C19H23Cl2IN4O — CID 111197443

IUPAC4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)NCc2ccc(Cl)cc2Cl)cc1.I
InChIInChI=1S/C19H22Cl2N4O.HI/c1-3-23-18(26)14-6-4-13(5-7-14)11-24-19(22-2)25-12-15-8-9-16(20)10-17(15)21;/h4-10H,3,11-12H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyLBCYEORXZOJHDE-UHFFFAOYSA-N
MW521.23 g/mol
LogP4.23
Rot. Bonds6

About 4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide

4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide (PubChem CID 111197443) has the molecular formula C19H23Cl2IN4O and a molecular weight of 521.23 g/mol. Its IUPAC name is 4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
PubChem CID111197443
Molecular FormulaC19H23Cl2IN4O
Molecular Weight521.23 g/mol
Exact Mass520.03
IUPAC Name4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)NCc2ccc(Cl)cc2Cl)cc1.I
InChIInChI=1S/C19H22Cl2N4O.HI/c1-3-23-18(26)14-6-4-13(5-7-14)11-24-19(22-2)25-12-15-8-9-16(20)10-17(15)21;/h4-10H,3,11-12H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyLBCYEORXZOJHDE-UHFFFAOYSA-N
XLogP4.23
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.23
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111197674
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785
N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111243370
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111230883
1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111198370
4-[[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111720553
N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111844531
1-[(2,4-dichlorophenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893037
N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410988
4-[[2-(2,4-dichlorophenyl)acetyl]amino]-N-ethylbenzamide
CID 55802304
1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111197666
N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111198153

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide (CID 111197443) is 4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide is CCNC(=O)c1ccc(CN/C(=N/C)NCc2ccc(Cl)cc2Cl)cc1.I.
What is the InChIKey of 4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The InChIKey is LBCYEORXZOJHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O.HI/c1-3-23-18(26)14-6-4-13(5-7-14)11-24-19(22-2)25-12-15-8-9-16(20)10-17(15)21;/h4-10H,3,11-12H2,1-2H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of 4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide has a molecular weight of 521.23 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide is sourced from PubChem (CID 111197443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).