4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide

C19H23ClN4O — CID 111360315

IUPAC4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1C
InChIInChI=1S/C19H23ClN4O/c1-14-5-3-4-6-16(14)13-24-19(21-2)23-12-11-22-18(25)15-7-9-17(20)10-8-15/h3-10H,11-13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyWIVGLRWDGREMFT-UHFFFAOYSA-N
MW358.87 g/mol
LogP2.74
Rot. Bonds6

About 4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide

4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111360315) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is 4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111360315
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC Name4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1C
InChIInChI=1S/C19H23ClN4O/c1-14-5-3-4-6-16(14)13-24-19(21-2)23-12-11-22-18(25)15-7-9-17(20)10-8-15/h3-10H,11-13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyWIVGLRWDGREMFT-UHFFFAOYSA-N
XLogP2.74
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 52.74
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'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111359697
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111360816
4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111176187
4-chloro-N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109430727
2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111198186
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502
4-chloro-N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109430726
4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111124785
N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111853256
methyl 4-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111360610
N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111131865
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111360315) is 4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1C.
What is the InChIKey of 4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is WIVGLRWDGREMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O/c1-14-5-3-4-6-16(14)13-24-19(21-2)23-12-11-22-18(25)15-7-9-17(20)10-8-15/h3-10H,11-13H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of 4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 358.87 g/mol, XLogP of 2.74, 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'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111360315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).