N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide

C20H23F3N4O2 — CID 111420649

IUPACN-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1ccc(OC)c(NC(C)=O)c1
InChIInChI=1S/C20H23F3N4O2/c1-13(28)27-17-10-15(6-9-18(17)29-3)12-26-19(24-2)25-11-14-4-7-16(8-5-14)20(21,22)23/h4-10H,11-12H2,1-3H3,(H,27,28)(H2,24,25,26)
InChIKeyFDCKDFUYHXOMDU-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.54
Rot. Bonds6

About N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide

N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide (PubChem CID 111420649) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
PubChem CID111420649
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC NameN-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1ccc(OC)c(NC(C)=O)c1
InChIInChI=1S/C20H23F3N4O2/c1-13(28)27-17-10-15(6-9-18(17)29-3)12-26-19(24-2)25-11-14-4-7-16(8-5-14)20(21,22)23/h4-10H,11-12H2,1-3H3,(H,27,28)(H2,24,25,26)
InChIKeyFDCKDFUYHXOMDU-UHFFFAOYSA-N
XLogP3.54
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.54
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-[5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111231056
N-[5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111228840
N-[2-methoxy-5-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111350210
N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 71876058
N-[2-methoxy-5-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111203231
N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111692378
N-[5-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111358174
N-[2-methoxy-5-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111320055
N-[2-methoxy-5-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111173719
N-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111523965
N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111128133
N-[5-[[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
CID 111194850

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide (CID 111420649) is N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide is C/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1ccc(OC)c(NC(C)=O)c1.
What is the InChIKey of N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide?
The InChIKey is FDCKDFUYHXOMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-13(28)27-17-10-15(6-9-18(17)29-3)12-26-19(24-2)25-11-14-4-7-16(8-5-14)20(21,22)23/h4-10H,11-12H2,1-3H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide?
N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide has a molecular weight of 408.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 111420649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).