N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide

C21H25F3N4O2 — CID 111598528

IUPACN-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(C/N=C(\N)NCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C21H25F3N4O2/c1-3-14(2)19(29)28-17-6-4-5-16(11-17)13-27-20(25)26-12-15-7-9-18(10-8-15)30-21(22,23)24/h4-11,14H,3,12-13H2,1-2H3,(H,28,29)(H3,25,26,27)
InChIKeyLSSYSLJMWKCZBA-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.17
Rot. Bonds8

About N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide

N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide (PubChem CID 111598528) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
PubChem CID111598528
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC NameN-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(C/N=C(\N)NCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C21H25F3N4O2/c1-3-14(2)19(29)28-17-6-4-5-16(11-17)13-27-20(25)26-12-15-7-9-18(10-8-15)30-21(22,23)24/h4-11,14H,3,12-13H2,1-2H3,(H,28,29)(H3,25,26,27)
InChIKeyLSSYSLJMWKCZBA-UHFFFAOYSA-N
XLogP4.17
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.17
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-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111052448
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598990
2-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111598362
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598989
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111052411
N-[4-[[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111598861
N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111052429
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide (CID 111598528) is N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide is CCC(C)C(=O)Nc1cccc(C/N=C(\N)NCc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is LSSYSLJMWKCZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-3-14(2)19(29)28-17-6-4-5-16(11-17)13-27-20(25)26-12-15-7-9-18(10-8-15)30-21(22,23)24/h4-11,14H,3,12-13H2,1-2H3,(H,28,29)(H3,25,26,27).
What are the key properties of N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 422.45 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 111598528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).