N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide

C19H21N3O4 — CID 171821461

IUPACN-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide
SMILESC=C(NCC#CC(=O)N1CCCO1)C(=O)NCc1ccccc1C(C)=O
InChIInChI=1S/C19H21N3O4/c1-14(20-10-5-9-18(24)22-11-6-12-26-22)19(25)21-13-16-7-3-4-8-17(16)15(2)23/h3-4,7-8,20H,1,6,10-13H2,2H3,(H,21,25)
InChIKeyHOHVQRUFFZQSOO-UHFFFAOYSA-N
MW355.39 g/mol
LogP0.78
Rot. Bonds6

About N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide

N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide (PubChem CID 171821461) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide.

Molecular Properties

Compound NameN-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide
PubChem CID171821461
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC NameN-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide
SMILESC=C(NCC#CC(=O)N1CCCO1)C(=O)NCc1ccccc1C(C)=O
InChIInChI=1S/C19H21N3O4/c1-14(20-10-5-9-18(24)22-11-6-12-26-22)19(25)21-13-16-7-3-4-8-17(16)15(2)23/h3-4,7-8,20H,1,6,10-13H2,2H3,(H,21,25)
InChIKeyHOHVQRUFFZQSOO-UHFFFAOYSA-N
XLogP0.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide
CID 171821594
1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone
CID 171821442
propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate
CID 171822016
N-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene
CID 171821522
N-methoxy-N-methyl-4-[[3-[[2-[2-(1-naphthalen-1-ylcyclopropyl)propanoyl]phenyl]methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-ynamide
CID 171821526
2-(4-acetylpiperazin-1-yl)-N-[(2-methylphenyl)methyl]-2-oxoacetamide
CID 108984475
1,2-oxazolidin-2-yl-(2-prop-2-enoxyphenyl)methanone
CID 113375734
N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide
CID 171822123
3-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]but-2-enamide
CID 31786572
CID 131887032
CID 131887032
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]naphthalene-1-carboxamide
CID 31644651
1-[2-(2-aminoethyl)phenyl]ethanone;ethane
CID 145089346

Frequently Asked Questions

What is the IUPAC name of N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide?
The IUPAC name of N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide (CID 171821461) is N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide.
What is the SMILES notation for N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide?
The canonical SMILES for N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide is C=C(NCC#CC(=O)N1CCCO1)C(=O)NCc1ccccc1C(C)=O.
What is the InChIKey of N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide?
The InChIKey is HOHVQRUFFZQSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-14(20-10-5-9-18(24)22-11-6-12-26-22)19(25)21-13-16-7-3-4-8-17(16)15(2)23/h3-4,7-8,20H,1,6,10-13H2,2H3,(H,21,25).
What are the key properties of N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide?
N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide has a molecular weight of 355.39 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide is sourced from PubChem (CID 171821461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).