[(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide

C22H26F3N5O4 — CID 143659941

IUPAC[(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide
SMILESCC(=O)O/N=C(\N)c1ccc(CNC(=O)CN)cc1.Cc1cccc(CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C12H16N4O3.C10H10F3NO/c1-8(17)19-16-12(14)10-4-2-9(3-5-10)7-15-11(18)6-13;1-7-3-2-4-8(5-7)6-14-9(15)10(11,12)13/h2-5H,6-7,13H2,1H3,(H2,14,16)(H,15,18);2-5H,6H2,1H3,(H,14,15)
InChIKeyCHMBAECGOUHEHD-UHFFFAOYSA-N
MW481.48 g/mol
LogP1.62
Rot. Bonds7

About [(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide

[(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 143659941) has the molecular formula C22H26F3N5O4 and a molecular weight of 481.48 g/mol. Its IUPAC name is [(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name[(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide
PubChem CID143659941
Molecular FormulaC22H26F3N5O4
Molecular Weight481.48 g/mol
Exact Mass481.19
IUPAC Name[(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide
SMILESCC(=O)O/N=C(\N)c1ccc(CNC(=O)CN)cc1.Cc1cccc(CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C12H16N4O3.C10H10F3NO/c1-8(17)19-16-12(14)10-4-2-9(3-5-10)7-15-11(18)6-13;1-7-3-2-4-8(5-7)6-14-9(15)10(11,12)13/h2-5H,6-7,13H2,1H3,(H2,14,16)(H,15,18);2-5H,6H2,1H3,(H,14,15)
InChIKeyCHMBAECGOUHEHD-UHFFFAOYSA-N
XLogP1.62
TPSA148.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate
CID 91299788
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
3-(3-methylphenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]propanamide
CID 108933890
3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]benzamide
CID 108934541
2-fluoro-N-[(3-methylphenyl)methyl]acetamide
CID 130011767
(3-methylphenyl)methylurea
CID 60776531
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
N-benzyl-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108961493
2-methyl-2-(methylamino)-N-[(3-methylphenyl)methyl]propanamide
CID 62847250
2-(methylamino)-N-[(3-methylphenyl)methyl]acetamide
CID 60913954
tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate
CID 129218173
4-[[(2-aminoacetyl)amino]methyl]benzoic acid
CID 25270511

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide?
The IUPAC name of [(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide (CID 143659941) is [(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide.
What is the SMILES notation for [(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide?
The canonical SMILES for [(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide is CC(=O)O/N=C(\N)c1ccc(CNC(=O)CN)cc1.Cc1cccc(CNC(=O)C(F)(F)F)c1.
What is the InChIKey of [(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide?
The InChIKey is CHMBAECGOUHEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3.C10H10F3NO/c1-8(17)19-16-12(14)10-4-2-9(3-5-10)7-15-11(18)6-13;1-7-3-2-4-8(5-7)6-14-9(15)10(11,12)13/h2-5H,6-7,13H2,1H3,(H2,14,16)(H,15,18);2-5H,6H2,1H3,(H,14,15).
What are the key properties of [(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide?
[(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 481.48 g/mol, XLogP of 1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 143659941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).