6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile

C35H43N3O5 — CID 143934806

IUPAC6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile
SMILESCOc1ccc(C(=O)CCCCC(N)=O)cc1.N#Cc1ccc(OCCOc2ccc(CCCN3CCCC3)cc2)cc1
InChIInChI=1S/C22H26N2O2.C13H17NO3/c23-18-20-7-11-22(12-8-20)26-17-16-25-21-9-5-19(6-10-21)4-3-15-24-13-1-2-14-24;1-17-11-8-6-10(7-9-11)12(15)4-2-3-5-13(14)16/h5-12H,1-4,13-17H2;6-9H,2-5H2,1H3,(H2,14,16)
InChIKeyPRZNNCZJDKLGLD-UHFFFAOYSA-N
MW585.75 g/mol
LogP5.97
Rot. Bonds16

About 6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile

6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile (PubChem CID 143934806) has the molecular formula C35H43N3O5 and a molecular weight of 585.75 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile
PubChem CID143934806
Molecular FormulaC35H43N3O5
Molecular Weight585.75 g/mol
Exact Mass585.32
IUPAC Name6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile
SMILESCOc1ccc(C(=O)CCCCC(N)=O)cc1.N#Cc1ccc(OCCOc2ccc(CCCN3CCCC3)cc2)cc1
InChIInChI=1S/C22H26N2O2.C13H17NO3/c23-18-20-7-11-22(12-8-20)26-17-16-25-21-9-5-19(6-10-21)4-3-15-24-13-1-2-14-24;1-17-11-8-6-10(7-9-11)12(15)4-2-3-5-13(14)16/h5-12H,1-4,13-17H2;6-9H,2-5H2,1H3,(H2,14,16)
InChIKeyPRZNNCZJDKLGLD-UHFFFAOYSA-N
XLogP5.97
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide
CID 143865998
1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide
CID 143934832
acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide
CID 143934945
acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;3-(4-methylphenoxy)propanamide
CID 143866018
1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
CID 73346061
5-phenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]pentan-1-one
CID 54372939
4-(4-methoxyphenyl)-4-oxo-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]butanamide
CID 110633790
N-[5-(4-butoxyphenyl)-1-pyrrolidin-1-ylpentan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 130369429
1-[3-(4-methoxyphenyl)propyl]piperidine
CID 42640027
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
1-[6-(4-methoxyphenyl)hexyl]piperidine
CID 129295861
5-(4-methoxyphenyl)pentanamide
CID 134389506

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile?
The IUPAC name of 6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile (CID 143934806) is 6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile.
What is the SMILES notation for 6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile?
The canonical SMILES for 6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile is COc1ccc(C(=O)CCCCC(N)=O)cc1.N#Cc1ccc(OCCOc2ccc(CCCN3CCCC3)cc2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile?
The InChIKey is PRZNNCZJDKLGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2.C13H17NO3/c23-18-20-7-11-22(12-8-20)26-17-16-25-21-9-5-19(6-10-21)4-3-15-24-13-1-2-14-24;1-17-11-8-6-10(7-9-11)12(15)4-2-3-5-13(14)16/h5-12H,1-4,13-17H2;6-9H,2-5H2,1H3,(H2,14,16).
What are the key properties of 6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile?
6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile has a molecular weight of 585.75 g/mol, XLogP of 5.97, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile is sourced from PubChem (CID 143934806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).