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

C18H19Cl3N4O — CID 111198186

IUPAC2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1Cl)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl3N4O/c1-22-18(25-11-12-6-7-13(19)10-16(12)21)24-9-8-23-17(26)14-4-2-3-5-15(14)20/h2-7,10H,8-9,11H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyWHAXBGOQADNYIQ-UHFFFAOYSA-N
MW413.74 g/mol
LogP3.74
Rot. Bonds6

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

2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111198186) has the molecular formula C18H19Cl3N4O and a molecular weight of 413.74 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111198186
Molecular FormulaC18H19Cl3N4O
Molecular Weight413.74 g/mol
Exact Mass412.06
IUPAC Name2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1Cl)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl3N4O/c1-22-18(25-11-12-6-7-13(19)10-16(12)21)24-9-8-23-17(26)14-4-2-3-5-15(14)20/h2-7,10H,8-9,11H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyWHAXBGOQADNYIQ-UHFFFAOYSA-N
XLogP3.74
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.74
LogP ≤ 53.74
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'}

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Related Compounds

N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111198153
2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111881511
2-chloro-N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111853231
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111197790
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111197789
2-chloro-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111259667
2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111197646
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785
4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111360315
1-[(2,4-dichlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111198383
1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111197571

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide (CID 111198186) is 2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1ccccc1Cl)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is WHAXBGOQADNYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl3N4O/c1-22-18(25-11-12-6-7-13(19)10-16(12)21)24-9-8-23-17(26)14-4-2-3-5-15(14)20/h2-7,10H,8-9,11H2,1H3,(H,23,26)(H2,22,24,25).
What are the key properties of 2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 413.74 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111198186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).