N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline

C27H26ClN3O3 — CID 171822269

IUPACN'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline
SMILESC#CCNC(=O)C(=O)NCc1ccccc1C(C)=O.CC1(c2cccc3nc(Cl)ccc23)CC1
InChIInChI=1S/C14H14N2O3.C13H12ClN/c1-3-8-15-13(18)14(19)16-9-11-6-4-5-7-12(11)10(2)17;1-13(7-8-13)10-3-2-4-11-9(10)5-6-12(14)15-11/h1,4-7H,8-9H2,2H3,(H,15,18)(H,16,19);2-6H,7-8H2,1H3
InChIKeyJYHPJIQZSJLISB-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.19
Rot. Bonds5

About N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline

N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline (PubChem CID 171822269) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline.

Molecular Properties

Compound NameN'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline
PubChem CID171822269
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC NameN'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline
SMILESC#CCNC(=O)C(=O)NCc1ccccc1C(C)=O.CC1(c2cccc3nc(Cl)ccc23)CC1
InChIInChI=1S/C14H14N2O3.C13H12ClN/c1-3-8-15-13(18)14(19)16-9-11-6-4-5-7-12(11)10(2)17;1-13(7-8-13)10-3-2-4-11-9(10)5-6-12(14)15-11/h1,4-7H,8-9H2,2H3,(H,15,18)(H,16,19);2-6H,7-8H2,1H3
InChIKeyJYHPJIQZSJLISB-UHFFFAOYSA-N
XLogP4.19
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene
CID 171821853
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
2-chloro-5-ethylquinoline;ethane
CID 143687373
2-(1-methylcyclopropyl)benzoyl chloride
CID 118196176
2-chloro-5-prop-1-en-2-ylquinoline
CID 119084095
CID 171822118
CID 171822118
2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide
CID 171822095
2-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 22262718
1-(2-chloroquinolin-5-yl)-N,N-dimethylmethanamine
CID 118658353
1-[2-(cyclopropylamino)quinolin-5-yl]ethanone
CID 70964841
N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide
CID 174363487
N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide
CID 171822123

Frequently Asked Questions

What is the IUPAC name of N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline?
The IUPAC name of N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline (CID 171822269) is N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline.
What is the SMILES notation for N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline?
The canonical SMILES for N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline is C#CCNC(=O)C(=O)NCc1ccccc1C(C)=O.CC1(c2cccc3nc(Cl)ccc23)CC1.
What is the InChIKey of N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline?
The InChIKey is JYHPJIQZSJLISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3.C13H12ClN/c1-3-8-15-13(18)14(19)16-9-11-6-4-5-7-12(11)10(2)17;1-13(7-8-13)10-3-2-4-11-9(10)5-6-12(14)15-11/h1,4-7H,8-9H2,2H3,(H,15,18)(H,16,19);2-6H,7-8H2,1H3.
What are the key properties of N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline?
N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline has a molecular weight of 475.98 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline is sourced from PubChem (CID 171822269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).