N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene

C30H33ClN2O4 — CID 171821853

IUPACN'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene
SMILESC#CCNC(=O)C(=O)NCc1ccccc1C(C)=O.C/C=C\O/C(=C\C)c1cc(Cl)cc(C2(C)CC2)c1
InChIInChI=1S/C16H19ClO.C14H14N2O3/c1-4-8-18-15(5-2)12-9-13(11-14(17)10-12)16(3)6-7-16;1-3-8-15-13(18)14(19)16-9-11-6-4-5-7-12(11)10(2)17/h4-5,8-11H,6-7H2,1-3H3;1,4-7H,8-9H2,2H3,(H,15,18)(H,16,19)/b8-4-,15-5-;
InChIKeyZDMKTJJPXBVNJN-FGACTPESSA-N
MW521.06 g/mol
LogP5.56
Rot. Bonds8

About N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene

N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene (PubChem CID 171821853) has the molecular formula C30H33ClN2O4 and a molecular weight of 521.06 g/mol. Its IUPAC name is N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene.

Molecular Properties

Compound NameN'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene
PubChem CID171821853
Molecular FormulaC30H33ClN2O4
Molecular Weight521.06 g/mol
Exact Mass520.21
IUPAC NameN'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene
SMILESC#CCNC(=O)C(=O)NCc1ccccc1C(C)=O.C/C=C\O/C(=C\C)c1cc(Cl)cc(C2(C)CC2)c1
InChIInChI=1S/C16H19ClO.C14H14N2O3/c1-4-8-18-15(5-2)12-9-13(11-14(17)10-12)16(3)6-7-16;1-3-8-15-13(18)14(19)16-9-11-6-4-5-7-12(11)10(2)17/h4-5,8-11H,6-7H2,1-3H3;1,4-7H,8-9H2,2H3,(H,15,18)(H,16,19)/b8-4-,15-5-;
InChIKeyZDMKTJJPXBVNJN-FGACTPESSA-N
XLogP5.56
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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;2-chloro-5-(1-methylcyclopropyl)quinoline
CID 171822269
N'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide
CID 171822050
(Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal
CID 171822206
N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide
CID 171821594
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
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
1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone
CID 171821442
N-[(2-chlorophenyl)methyl]-N'-(3,5-dichlorophenyl)oxamide
CID 108506161
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
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]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine
CID 171821477
1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide
CID 47150754

Frequently Asked Questions

What is the IUPAC name of N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene?
The IUPAC name of 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) is N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene.
What is the SMILES notation for N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene?
The canonical SMILES for N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene is C#CCNC(=O)C(=O)NCc1ccccc1C(C)=O.C/C=C\O/C(=C\C)c1cc(Cl)cc(C2(C)CC2)c1.
What is the InChIKey of N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene?
The InChIKey is ZDMKTJJPXBVNJN-FGACTPESSA-N. The full InChI is InChI=1S/C16H19ClO.C14H14N2O3/c1-4-8-18-15(5-2)12-9-13(11-14(17)10-12)16(3)6-7-16;1-3-8-15-13(18)14(19)16-9-11-6-4-5-7-12(11)10(2)17/h4-5,8-11H,6-7H2,1-3H3;1,4-7H,8-9H2,2H3,(H,15,18)(H,16,19)/b8-4-,15-5-;.
What are the key properties of N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene?
N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene has a molecular weight of 521.06 g/mol, XLogP of 5.56, 8 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;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene is sourced from PubChem (CID 171821853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).