N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide

C19H21F3N4O2 — CID 111848091

IUPACN-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C19H21F3N4O2/c1-23-17(27)14-9-7-13(8-10-14)11-25-18(24-2)26-12-15-5-3-4-6-16(15)28-19(20,21)22/h3-10H,11-12H2,1-2H3,(H,23,27)(H2,24,25,26)
InChIKeyJCQZQWDLFIBVFM-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.81
Rot. Bonds6

About N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide

N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111848091) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111848091
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC NameN-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C19H21F3N4O2/c1-23-17(27)14-9-7-13(8-10-14)11-25-18(24-2)26-12-15-5-3-4-6-16(15)28-19(20,21)22/h3-10H,11-12H2,1-2H3,(H,23,27)(H2,24,25,26)
InChIKeyJCQZQWDLFIBVFM-UHFFFAOYSA-N
XLogP2.81
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.81
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

2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848165
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847476
methyl 3-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111847884
N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide
CID 112829565
1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110967046
1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110976423
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848309
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847579
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847922
N-methyl-4-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267064
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848151
1-(2-ethylsulfonylethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848266

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide (CID 111848091) is N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1ccc(C(=O)NC)cc1)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is JCQZQWDLFIBVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-23-17(27)14-9-7-13(8-10-14)11-25-18(24-2)26-12-15-5-3-4-6-16(15)28-19(20,21)22/h3-10H,11-12H2,1-2H3,(H,23,27)(H2,24,25,26).
What are the key properties of N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 394.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111848091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).