2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide

C22H27F3N4O2 — CID 111990147

IUPAC2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(/NCCC(C)c1cccc(C(F)(F)F)c1)NCc1cccc(OCC(N)=O)c1
InChIInChI=1S/C22H27F3N4O2/c1-15(17-6-4-7-18(12-17)22(23,24)25)9-10-28-21(27-2)29-13-16-5-3-8-19(11-16)31-14-20(26)30/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H2,26,30)(H2,27,28,29)
InChIKeyOEFIIULLQMWJQU-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.43
Rot. Bonds9

About 2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide

2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111990147) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111990147
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(/NCCC(C)c1cccc(C(F)(F)F)c1)NCc1cccc(OCC(N)=O)c1
InChIInChI=1S/C22H27F3N4O2/c1-15(17-6-4-7-18(12-17)22(23,24)25)9-10-28-21(27-2)29-13-16-5-3-8-19(11-16)31-14-20(26)30/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H2,26,30)(H2,27,28,29)
InChIKeyOEFIIULLQMWJQU-UHFFFAOYSA-N
XLogP3.43
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.43
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-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986176
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711853
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111766319
2-methyl-1-propan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111834603
methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111711818
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111248656
2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763596
N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111641123
2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111984519
2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111987033

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111990147) is 2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is C/N=C(/NCCC(C)c1cccc(C(F)(F)F)c1)NCc1cccc(OCC(N)=O)c1.
What is the InChIKey of 2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is OEFIIULLQMWJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-15(17-6-4-7-18(12-17)22(23,24)25)9-10-28-21(27-2)29-13-16-5-3-8-19(11-16)31-14-20(26)30/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H2,26,30)(H2,27,28,29).
What are the key properties of 2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 436.48 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111990147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).