2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid

C15H19F3N4O4 — CID 87951505

IUPAC2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N(C)C(Cc1cccc(/C=N\N)c1)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N4O2.C2HF3O2/c1-9(18)17(2)12(13(14)19)7-10-4-3-5-11(6-10)8-16-15;3-2(4,5)1(6)7/h3-6,8,12H,7,15H2,1-2H3,(H2,14,19);(H,6,7)/b16-8-;
InChIKeyNEQNEDCFUSFQFI-SQIOZQJDSA-N
MW376.34 g/mol
LogP0.49
Rot. Bonds5

About 2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid

2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 87951505) has the molecular formula C15H19F3N4O4 and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID87951505
Molecular FormulaC15H19F3N4O4
Molecular Weight376.34 g/mol
Exact Mass376.14
IUPAC Name2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N(C)C(Cc1cccc(/C=N\N)c1)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N4O2.C2HF3O2/c1-9(18)17(2)12(13(14)19)7-10-4-3-5-11(6-10)8-16-15;3-2(4,5)1(6)7/h3-6,8,12H,7,15H2,1-2H3,(H2,14,19);(H,6,7)/b16-8-;
InChIKeyNEQNEDCFUSFQFI-SQIOZQJDSA-N
XLogP0.49
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(3-methanehydrazonoylphenyl)-N-methyl-N-propanoylpropanamide
CID 139965535
[3-[2-[(3-methanehydrazonoylphenyl)methoxymethyl]phenyl]phenyl]methylidenehydrazine;bis(2,2,2-trifluoroacetic acid)
CID 162326867
(2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid
CID 159137740
2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 160907992
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 38359873
2-[methyl(propan-2-yl)amino]-3-phenylpropanamide
CID 69053477
2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 155543413
2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 150245391
3-[3-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907769
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 127261982
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide
CID 10215751
N-methyl-N-[(2S)-1-(3-phenylphenyl)propan-2-yl]acetamide
CID 121274891

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid (CID 87951505) is 2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid is CC(=O)N(C)C(Cc1cccc(/C=N\N)c1)C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is NEQNEDCFUSFQFI-SQIOZQJDSA-N. The full InChI is InChI=1S/C13H18N4O2.C2HF3O2/c1-9(18)17(2)12(13(14)19)7-10-4-3-5-11(6-10)8-16-15;3-2(4,5)1(6)7/h3-6,8,12H,7,15H2,1-2H3,(H2,14,19);(H,6,7)/b16-8-;.
What are the key properties of 2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 376.34 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87951505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).