acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide

C31H44N2O4 — CID 143934945

IUPACacetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide
SMILESC#C.CC(C)Oc1ccc(C(=O)CCCCC(N)=O)cc1.COc1ccc(CCCN2CCCC2)cc1
InChIInChI=1S/C15H21NO3.C14H21NO.C2H2/c1-11(2)19-13-9-7-12(8-10-13)14(17)5-3-4-6-15(16)18;1-16-14-8-6-13(7-9-14)5-4-12-15-10-2-3-11-15;1-2/h7-11H,3-6H2,1-2H3,(H2,16,18);6-9H,2-5,10-12H2,1H3;1-2H
InChIKeyLOGBLJOSAZRXRM-UHFFFAOYSA-N
MW508.70 g/mol
LogP5.68
Rot. Bonds13

About acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide

acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide (PubChem CID 143934945) has the molecular formula C31H44N2O4 and a molecular weight of 508.70 g/mol. Its IUPAC name is acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide.

Molecular Properties

Compound Nameacetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide
PubChem CID143934945
Molecular FormulaC31H44N2O4
Molecular Weight508.70 g/mol
Exact Mass508.33
IUPAC Nameacetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide
SMILESC#C.CC(C)Oc1ccc(C(=O)CCCCC(N)=O)cc1.COc1ccc(CCCN2CCCC2)cc1
InChIInChI=1S/C15H21NO3.C14H21NO.C2H2/c1-11(2)19-13-9-7-12(8-10-13)14(17)5-3-4-6-15(16)18;1-16-14-8-6-13(7-9-14)5-4-12-15-10-2-3-11-15;1-2/h7-11H,3-6H2,1-2H3,(H2,16,18);6-9H,2-5,10-12H2,1H3;1-2H
InChIKeyLOGBLJOSAZRXRM-UHFFFAOYSA-N
XLogP5.68
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide
CID 143865998
6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile
CID 143934806
acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;3-(4-methylphenoxy)propanamide
CID 143866018
4-(4-methoxyphenyl)-4-oxo-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]butanamide
CID 110633790
1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide
CID 143934832
1-[3-(4-methoxyphenyl)propyl]piperidine
CID 42640027
1-[6-(4-methoxyphenyl)hexyl]piperidine
CID 129295861
1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
CID 73346061
5-(4-methoxyphenyl)pentanamide
CID 134389506
5-phenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]pentan-1-one
CID 54372939
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
2-(4-methoxyphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]acetamide
CID 110314406

Frequently Asked Questions

What is the IUPAC name of acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide?
The IUPAC name of acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide (CID 143934945) is acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide.
What is the SMILES notation for acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide?
The canonical SMILES for acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide is C#C.CC(C)Oc1ccc(C(=O)CCCCC(N)=O)cc1.COc1ccc(CCCN2CCCC2)cc1.
What is the InChIKey of acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide?
The InChIKey is LOGBLJOSAZRXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.C14H21NO.C2H2/c1-11(2)19-13-9-7-12(8-10-13)14(17)5-3-4-6-15(16)18;1-16-14-8-6-13(7-9-14)5-4-12-15-10-2-3-11-15;1-2/h7-11H,3-6H2,1-2H3,(H2,16,18);6-9H,2-5,10-12H2,1H3;1-2H.
What are the key properties of acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide?
acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide has a molecular weight of 508.70 g/mol, XLogP of 5.68, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide is sourced from PubChem (CID 143934945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).