1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide

C30H43FN2O4 — CID 143865998

IUPAC1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide
SMILESCOc1ccc(C(=O)CCCCC(N)=O)cc1.FCCCCOc1ccc(CCCN2CCCC2)cc1
InChIInChI=1S/C17H26FNO.C13H17NO3/c18-11-1-4-15-20-17-9-7-16(8-10-17)6-5-14-19-12-2-3-13-19;1-17-11-8-6-10(7-9-11)12(15)4-2-3-5-13(14)16/h7-10H,1-6,11-15H2;6-9H,2-5H2,1H3,(H2,14,16)
InChIKeyDLJDVZAAVYJYSH-UHFFFAOYSA-N
MW514.68 g/mol
LogP5.77
Rot. Bonds16

About 1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide

1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide (PubChem CID 143865998) has the molecular formula C30H43FN2O4 and a molecular weight of 514.68 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide.

Molecular Properties

Compound Name1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide
PubChem CID143865998
Molecular FormulaC30H43FN2O4
Molecular Weight514.68 g/mol
Exact Mass514.32
IUPAC Name1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide
SMILESCOc1ccc(C(=O)CCCCC(N)=O)cc1.FCCCCOc1ccc(CCCN2CCCC2)cc1
InChIInChI=1S/C17H26FNO.C13H17NO3/c18-11-1-4-15-20-17-9-7-16(8-10-17)6-5-14-19-12-2-3-13-19;1-17-11-8-6-10(7-9-11)12(15)4-2-3-5-13(14)16/h7-10H,1-6,11-15H2;6-9H,2-5H2,1H3,(H2,14,16)
InChIKeyDLJDVZAAVYJYSH-UHFFFAOYSA-N
XLogP5.77
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile
CID 143934806
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
(3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide
CID 143934692
1-[6-(4-methoxyphenyl)hexyl]piperidine
CID 129295861
5-(4-methoxyphenyl)pentanamide
CID 134389506

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide?
The IUPAC name of 1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide (CID 143865998) is 1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide.
What is the SMILES notation for 1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide?
The canonical SMILES for 1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide is COc1ccc(C(=O)CCCCC(N)=O)cc1.FCCCCOc1ccc(CCCN2CCCC2)cc1.
What is the InChIKey of 1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide?
The InChIKey is DLJDVZAAVYJYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO.C13H17NO3/c18-11-1-4-15-20-17-9-7-16(8-10-17)6-5-14-19-12-2-3-13-19;1-17-11-8-6-10(7-9-11)12(15)4-2-3-5-13(14)16/h7-10H,1-6,11-15H2;6-9H,2-5H2,1H3,(H2,14,16).
What are the key properties of 1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide?
1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide has a molecular weight of 514.68 g/mol, XLogP of 5.77, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide is sourced from PubChem (CID 143865998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).