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

C22H23F3N4O — CID 111987311

IUPACN-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCC#Cc1cccc(C(F)(F)F)c1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C22H23F3N4O/c1-26-20(30)18-9-3-6-17(14-18)11-13-29-21(27-2)28-12-5-8-16-7-4-10-19(15-16)22(23,24)25/h3-4,6-7,9-10,14-15H,11-13H2,1-2H3,(H,26,30)(H2,27,28,29)
InChIKeyPVENDDQYAWPWOJ-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.82
Rot. Bonds5

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

N-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111987311) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is N-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111987311
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC NameN-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCC#Cc1cccc(C(F)(F)F)c1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C22H23F3N4O/c1-26-20(30)18-9-3-6-17(14-18)11-13-29-21(27-2)28-12-5-8-16-7-4-10-19(15-16)22(23,24)25/h3-4,6-7,9-10,14-15H,11-13H2,1-2H3,(H,26,30)(H2,27,28,29)
InChIKeyPVENDDQYAWPWOJ-UHFFFAOYSA-N
XLogP2.82
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.82
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111987971
N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111268100
2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111548151
3-[2-[[N-[(3-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633924
3-[2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631514
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634425
3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632442
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632697
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
N-methyl-3-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111631794
3-[2-[[N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632838

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide (CID 111987311) is N-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCC#Cc1cccc(C(F)(F)F)c1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of N-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is PVENDDQYAWPWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-26-20(30)18-9-3-6-17(14-18)11-13-29-21(27-2)28-12-5-8-16-7-4-10-19(15-16)22(23,24)25/h3-4,6-7,9-10,14-15H,11-13H2,1-2H3,(H,26,30)(H2,27,28,29).
What are the key properties of N-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide?
N-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 416.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111987311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).