acetylene;N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]benzamide;propane;1-propoxybutane

C27H47NO3 — CID 176922309

IUPACacetylene;N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]benzamide;propane;1-propoxybutane
SMILESC#C.CCC.CCCCOCCC.CCCOC/C=C(/C)N(C)C(=O)c1ccccc1
InChIInChI=1S/C15H21NO2.C7H16O.C3H8.C2H2/c1-4-11-18-12-10-13(2)16(3)15(17)14-8-6-5-7-9-14;1-3-5-7-8-6-4-2;1-3-2;1-2/h5-10H,4,11-12H2,1-3H3;3-7H2,1-2H3;3H2,1-2H3;1-2H/b13-10-;;;
InChIKeyNJKQQBPAKYKDBE-RZVMNWDUSA-N
MW433.68 g/mol
LogP6.97
Rot. Bonds11

About acetylene;N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]benzamide;propane;1-propoxybutane

acetylene;N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]benzamide;propane;1-propoxybutane (PubChem CID 176922309) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is acetylene;N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]benzamide;propane;1-propoxybutane.

Molecular Properties

Compound Nameacetylene;N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]benzamide;propane;1-propoxybutane
PubChem CID176922309
Molecular FormulaC27H47NO3
Molecular Weight433.68 g/mol
Exact Mass433.36
IUPAC Nameacetylene;N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]benzamide;propane;1-propoxybutane
SMILESC#C.CCC.CCCCOCCC.CCCOC/C=C(/C)N(C)C(=O)c1ccccc1
InChIInChI=1S/C15H21NO2.C7H16O.C3H8.C2H2/c1-4-11-18-12-10-13(2)16(3)15(17)14-8-6-5-7-9-14;1-3-5-7-8-6-4-2;1-3-2;1-2/h5-10H,4,11-12H2,1-3H3;3-7H2,1-2H3;3H2,1-2H3;1-2H/b13-10-;;;
InChIKeyNJKQQBPAKYKDBE-RZVMNWDUSA-N
XLogP6.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-hexadecoxybut-2-en-2-yl]benzene
CID 102429308
N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]aniline
CID 176922442
benzoic acid;1-pentoxypentane
CID 70815519
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane;methyl benzoate
CID 146469280
1-[(E)-4-(2-butoxyethoxy)but-2-en-2-yl]-4-[(E)-oct-2-en-2-yl]benzene
CID 163402477
acetic acid;1-butoxybutane
CID 22256220
acetic acid;butoxymethylbenzene
CID 139463153
3-heptoxy-1-phenylpropan-1-one
CID 116692052
2-butoxyethyl acetate;2-phenoxyethyl acetate
CID 159790412
N-[4-[2-[2-[2-[4-[benzoyl(methyl)amino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-N-methylbenzamide
CID 59720906
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of acetylene;N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]benzamide;propane;1-propoxybutane?
The IUPAC name of acetylene;N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]benzamide;propane;1-propoxybutane (CID 176922309) is acetylene;N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]benzamide;propane;1-propoxybutane.
What is the SMILES notation for acetylene;N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]benzamide;propane;1-propoxybutane?
The canonical SMILES for acetylene;N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]benzamide;propane;1-propoxybutane is C#C.CCC.CCCCOCCC.CCCOC/C=C(/C)N(C)C(=O)c1ccccc1.
What is the InChIKey of acetylene;N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]benzamide;propane;1-propoxybutane?
The InChIKey is NJKQQBPAKYKDBE-RZVMNWDUSA-N. The full InChI is InChI=1S/C15H21NO2.C7H16O.C3H8.C2H2/c1-4-11-18-12-10-13(2)16(3)15(17)14-8-6-5-7-9-14;1-3-5-7-8-6-4-2;1-3-2;1-2/h5-10H,4,11-12H2,1-3H3;3-7H2,1-2H3;3H2,1-2H3;1-2H/b13-10-;;;.
What are the key properties of acetylene;N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]benzamide;propane;1-propoxybutane?
acetylene;N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]benzamide;propane;1-propoxybutane has a molecular weight of 433.68 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-methyl-N-[(Z)-4-propoxybut-2-en-2-yl]benzamide;propane;1-propoxybutane is sourced from PubChem (CID 176922309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).