3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide

C19H21F3N4O2 — CID 111871583

IUPAC3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1ccc(OCC(F)(F)F)cc1)NCc1cccc(C(N)=O)c1
InChIInChI=1S/C19H21F3N4O2/c1-24-18(26-11-14-3-2-4-15(9-14)17(23)27)25-10-13-5-7-16(8-6-13)28-12-19(20,21)22/h2-9H,10-12H2,1H3,(H2,23,27)(H2,24,25,26)
InChIKeyAPKXLMUSHCMUFF-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.59
Rot. Bonds7

About 3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide

3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111871583) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111871583
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1ccc(OCC(F)(F)F)cc1)NCc1cccc(C(N)=O)c1
InChIInChI=1S/C19H21F3N4O2/c1-24-18(26-11-14-3-2-4-15(9-14)17(23)27)25-10-13-5-7-16(8-6-13)28-12-19(20,21)22/h2-9H,10-12H2,1H3,(H2,23,27)(H2,24,25,26)
InChIKeyAPKXLMUSHCMUFF-UHFFFAOYSA-N
XLogP2.59
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111870848
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111182498
3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410888
3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111874013
methyl 2-methyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111872599
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111202771
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471043
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871558
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111377989
1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871588
2-chloro-N-[2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111871989
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871103

Frequently Asked Questions

What is the IUPAC name of 3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide (CID 111871583) is 3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(\NCc1ccc(OCC(F)(F)F)cc1)NCc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is APKXLMUSHCMUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-24-18(26-11-14-3-2-4-15(9-14)17(23)27)25-10-13-5-7-16(8-6-13)28-12-19(20,21)22/h2-9H,10-12H2,1H3,(H2,23,27)(H2,24,25,26).
What are the key properties of 3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 394.40 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111871583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).