N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide

C18H19N3O4 — CID 171821594

IUPACN'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide
SMILESCC(=O)c1ccccc1CNC(=O)C(=O)NCC#CC(=O)NC1CC1
InChIInChI=1S/C18H19N3O4/c1-12(22)15-6-3-2-5-13(15)11-20-18(25)17(24)19-10-4-7-16(23)21-14-8-9-14/h2-3,5-6,14H,8-11H2,1H3,(H,19,24)(H,20,25)(H,21,23)
InChIKeyWEEMHTQFAXJFNF-UHFFFAOYSA-N
MW341.37 g/mol
LogP-0.10
Rot. Bonds5

About N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide

N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide (PubChem CID 171821594) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide.

Molecular Properties

Compound NameN'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide
PubChem CID171821594
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide
SMILESCC(=O)c1ccccc1CNC(=O)C(=O)NCC#CC(=O)NC1CC1
InChIInChI=1S/C18H19N3O4/c1-12(22)15-6-3-2-5-13(15)11-20-18(25)17(24)19-10-4-7-16(23)21-14-8-9-14/h2-3,5-6,14H,8-11H2,1H3,(H,19,24)(H,20,25)(H,21,23)
InChIKeyWEEMHTQFAXJFNF-UHFFFAOYSA-N
XLogP-0.10
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide
CID 171821461
N'-cyclopropyl-N-[(2-methoxyphenyl)methyl]oxamide
CID 578186
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'-[(1S,2R)-2-methylcyclohexyl]-N-[(2-methylphenyl)methyl]oxamide
CID 125145081
N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline
CID 171822269
2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
CID 104601603
2-[[(3,4-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103253362
N'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine
CID 171822367
2-[[[3-(cyclopropylamino)-3-oxopropyl]amino]methyl]benzamide
CID 79395029
(E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 114331313

Frequently Asked Questions

What is the IUPAC name of N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide?
The IUPAC name of N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide (CID 171821594) is N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide.
What is the SMILES notation for N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide?
The canonical SMILES for N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide is CC(=O)c1ccccc1CNC(=O)C(=O)NCC#CC(=O)NC1CC1.
What is the InChIKey of N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide?
The InChIKey is WEEMHTQFAXJFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12(22)15-6-3-2-5-13(15)11-20-18(25)17(24)19-10-4-7-16(23)21-14-8-9-14/h2-3,5-6,14H,8-11H2,1H3,(H,19,24)(H,20,25)(H,21,23).
What are the key properties of N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide?
N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide has a molecular weight of 341.37 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide is sourced from PubChem (CID 171821594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).