4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

C18H21Cl2IN4O — CID 111176187

IUPAC4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(Cl)cc1)NCc1cccc(Cl)c1.I
InChIInChI=1S/C18H20Cl2N4O.HI/c1-21-18(24-12-13-3-2-4-16(20)11-13)23-10-9-22-17(25)14-5-7-15(19)8-6-14;/h2-8,11H,9-10,12H2,1H3,(H,22,25)(H2,21,23,24);1H
InChIKeySYINWDOAZIVRBE-UHFFFAOYSA-N
MW507.20 g/mol
LogP3.71
Rot. Bonds6

About 4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111176187) has the molecular formula C18H21Cl2IN4O and a molecular weight of 507.20 g/mol. Its IUPAC name is 4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111176187
Molecular FormulaC18H21Cl2IN4O
Molecular Weight507.20 g/mol
Exact Mass506.01
IUPAC Name4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(Cl)cc1)NCc1cccc(Cl)c1.I
InChIInChI=1S/C18H20Cl2N4O.HI/c1-21-18(24-12-13-3-2-4-16(20)11-13)23-10-9-22-17(25)14-5-7-15(19)8-6-14;/h2-8,11H,9-10,12H2,1H3,(H,22,25)(H2,21,23,24);1H
InChIKeySYINWDOAZIVRBE-UHFFFAOYSA-N
XLogP3.71
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.20
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111358335
N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111131865
3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111197312
3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111360315
methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162309
N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111853256
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 110952959
N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111358435
4-chloro-N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109430726
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111124785

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111176187) is 4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccc(Cl)cc1)NCc1cccc(Cl)c1.I.
What is the InChIKey of 4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is SYINWDOAZIVRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O.HI/c1-21-18(24-12-13-3-2-4-16(20)11-13)23-10-9-22-17(25)14-5-7-15(19)8-6-14;/h2-8,11H,9-10,12H2,1H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of 4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 507.20 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111176187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).