acetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one

C24H34N6O3 — CID 142011742

IUPACacetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
SMILESC#C.CCOc1ccc(/N=C(\N)NC#N)cc1.O=C(CN1CCCCCC1=O)N1CCCC1
InChIInChI=1S/C12H20N2O2.C10H12N4O.C2H2/c15-11-6-2-1-3-9-14(11)10-12(16)13-7-4-5-8-13;1-2-15-9-5-3-8(4-6-9)14-10(12)13-7-11;1-2/h1-10H2;3-6H,2H2,1H3,(H3,12,13,14);1-2H
InChIKeyGAYKWCYPXFGOSR-UHFFFAOYSA-N
MW454.58 g/mol
LogP2.36
Rot. Bonds5

About acetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one

acetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one (PubChem CID 142011742) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is acetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one.

Molecular Properties

Compound Nameacetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
PubChem CID142011742
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Nameacetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
SMILESC#C.CCOc1ccc(/N=C(\N)NC#N)cc1.O=C(CN1CCCCCC1=O)N1CCCC1
InChIInChI=1S/C12H20N2O2.C10H12N4O.C2H2/c15-11-6-2-1-3-9-14(11)10-12(16)13-7-4-5-8-13;1-2-15-9-5-3-8(4-6-9)14-10(12)13-7-11;1-2/h1-10H2;3-6H,2H2,1H3,(H3,12,13,14);1-2H
InChIKeyGAYKWCYPXFGOSR-UHFFFAOYSA-N
XLogP2.36
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The IUPAC name of acetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one (CID 142011742) is acetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one.
What is the SMILES notation for acetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The canonical SMILES for acetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one is C#C.CCOc1ccc(/N=C(\N)NC#N)cc1.O=C(CN1CCCCCC1=O)N1CCCC1.
What is the InChIKey of acetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The InChIKey is GAYKWCYPXFGOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2.C10H12N4O.C2H2/c15-11-6-2-1-3-9-14(11)10-12(16)13-7-4-5-8-13;1-2-15-9-5-3-8(4-6-9)14-10(12)13-7-11;1-2/h1-10H2;3-6H,2H2,1H3,(H3,12,13,14);1-2H.
What are the key properties of acetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
acetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one has a molecular weight of 454.58 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one is sourced from PubChem (CID 142011742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).