2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide

C19H20ClF3N4O — CID 111268209

IUPAC2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1Cl)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20ClF3N4O/c1-24-18(27-12-13-5-4-6-14(11-13)19(21,22)23)26-10-9-25-17(28)15-7-2-3-8-16(15)20/h2-8,11H,9-10,12H2,1H3,(H,25,28)(H2,24,26,27)
InChIKeyXJVRTVAYKWKNQZ-UHFFFAOYSA-N
MW412.84 g/mol
LogP3.45
Rot. Bonds6

About 2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide

2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111268209) has the molecular formula C19H20ClF3N4O and a molecular weight of 412.84 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111268209
Molecular FormulaC19H20ClF3N4O
Molecular Weight412.84 g/mol
Exact Mass412.13
IUPAC Name2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1Cl)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20ClF3N4O/c1-24-18(27-12-13-5-4-6-14(11-13)19(21,22)23)26-10-9-25-17(28)15-7-2-3-8-16(15)20/h2-8,11H,9-10,12H2,1H3,(H,25,28)(H2,24,26,27)
InChIKeyXJVRTVAYKWKNQZ-UHFFFAOYSA-N
XLogP3.45
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 53.45
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

2-chloro-N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111267791
2-chloro-N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111295818
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
2-chloro-N-[2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111871989
2-chloro-N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111853231
2-chloro-N-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 55659179
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111268100
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111573701
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 110952959

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111268209) is 2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1ccccc1Cl)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is XJVRTVAYKWKNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O/c1-24-18(27-12-13-5-4-6-14(11-13)19(21,22)23)26-10-9-25-17(28)15-7-2-3-8-16(15)20/h2-8,11H,9-10,12H2,1H3,(H,25,28)(H2,24,26,27).
What are the key properties of 2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 412.84 g/mol, XLogP of 3.45, 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'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111268209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).