4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C18H21Cl2IN4O — CID 111310253

IUPAC4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C18H20Cl2N4O.HI/c1-11(15-8-7-14(19)9-16(15)20)24-18(22-2)23-10-12-3-5-13(6-4-12)17(21)25;/h3-9,11H,10H2,1-2H3,(H2,21,25)(H2,22,23,24);1H
InChIKeyWXINOMCWWPZEJN-UHFFFAOYSA-N
MW507.20 g/mol
LogP4.14
Rot. Bonds5

About 4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111310253) has the molecular formula C18H21Cl2IN4O and a molecular weight of 507.20 g/mol. Its IUPAC name is 4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111310253
Molecular FormulaC18H21Cl2IN4O
Molecular Weight507.20 g/mol
Exact Mass506.01
IUPAC Name4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C18H20Cl2N4O.HI/c1-11(15-8-7-14(19)9-16(15)20)24-18(22-2)23-10-12-3-5-13(6-4-12)17(21)25;/h3-9,11H,10H2,1-2H3,(H2,21,25)(H2,22,23,24);1H
InChIKeyWXINOMCWWPZEJN-UHFFFAOYSA-N
XLogP4.14
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.20
LogP ≤ 54.14
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-[(carbamoylamino)methyl]-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 78772937
4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111197674
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111310357
3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111310407
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111310355
methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111310340
3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111310408
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111310277
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111310609
4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111172270
4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111853006
4-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111903408

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111310253) is 4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1ccc(C(N)=O)cc1)NC(C)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is WXINOMCWWPZEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O.HI/c1-11(15-8-7-14(19)9-16(15)20)24-18(22-2)23-10-12-3-5-13(6-4-12)17(21)25;/h3-9,11H,10H2,1-2H3,(H2,21,25)(H2,22,23,24);1H.
What are the key properties of 4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 507.20 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111310253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).