1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide

C33H50N2O5 — CID 143934832

IUPAC1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide
SMILESCCCCCCOc1ccc(CCCN2CCCC2)cc1.COCCOc1ccc(C(=O)CCCC(N)=O)cc1
InChIInChI=1S/C19H31NO.C14H19NO4/c1-2-3-4-7-17-21-19-12-10-18(11-13-19)9-8-16-20-14-5-6-15-20;1-18-9-10-19-12-7-5-11(6-8-12)13(16)3-2-4-14(15)17/h10-13H,2-9,14-17H2,1H3;5-8H,2-4,9-10H2,1H3,(H2,15,17)
InChIKeyRCWXZMVFVGRHAW-UHFFFAOYSA-N
MW554.77 g/mol
LogP6.22
Rot. Bonds19

About 1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide

1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide (PubChem CID 143934832) has the molecular formula C33H50N2O5 and a molecular weight of 554.77 g/mol. Its IUPAC name is 1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide.

Molecular Properties

Compound Name1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide
PubChem CID143934832
Molecular FormulaC33H50N2O5
Molecular Weight554.77 g/mol
Exact Mass554.37
IUPAC Name1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide
SMILESCCCCCCOc1ccc(CCCN2CCCC2)cc1.COCCOc1ccc(C(=O)CCCC(N)=O)cc1
InChIInChI=1S/C19H31NO.C14H19NO4/c1-2-3-4-7-17-21-19-12-10-18(11-13-19)9-8-16-20-14-5-6-15-20;1-18-9-10-19-12-7-5-11(6-8-12)13(16)3-2-4-14(15)17/h10-13H,2-9,14-17H2,1H3;5-8H,2-4,9-10H2,1H3,(H2,15,17)
InChIKeyRCWXZMVFVGRHAW-UHFFFAOYSA-N
XLogP6.22
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile
CID 143934806
1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
CID 73346061
acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;6-oxo-6-(4-propan-2-yloxyphenyl)hexanamide
CID 143934945
(3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide
CID 143934692
acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;3-(4-methylphenoxy)propanamide
CID 143866018
5-phenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]pentan-1-one
CID 54372939
butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane
CID 143934713
1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine
CID 170862537
1-(4-hexylphenyl)-3-methoxypropan-1-one
CID 82050296
N-[5-(4-butoxyphenyl)-1-pyrrolidin-1-ylpentan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 130369429
methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate
CID 23635363

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide?
The IUPAC name of 1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide (CID 143934832) is 1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide.
What is the SMILES notation for 1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide?
The canonical SMILES for 1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide is CCCCCCOc1ccc(CCCN2CCCC2)cc1.COCCOc1ccc(C(=O)CCCC(N)=O)cc1.
What is the InChIKey of 1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide?
The InChIKey is RCWXZMVFVGRHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO.C14H19NO4/c1-2-3-4-7-17-21-19-12-10-18(11-13-19)9-8-16-20-14-5-6-15-20;1-18-9-10-19-12-7-5-11(6-8-12)13(16)3-2-4-14(15)17/h10-13H,2-9,14-17H2,1H3;5-8H,2-4,9-10H2,1H3,(H2,15,17).
What are the key properties of 1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide?
1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide has a molecular weight of 554.77 g/mol, XLogP of 6.22, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide is sourced from PubChem (CID 143934832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).