(3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide

C30H46N2O5 — CID 143934692

IUPAC(3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide
SMILESCCCCCCOc1ccc(CCCN2CC[C@H](O)C2)cc1.COc1ccc(OCCCC(N)=O)cc1
InChIInChI=1S/C19H31NO2.C11H15NO3/c1-2-3-4-5-15-22-19-10-8-17(9-11-19)7-6-13-20-14-12-18(21)16-20;1-14-9-4-6-10(7-5-9)15-8-2-3-11(12)13/h8-11,18,21H,2-7,12-16H2,1H3;4-7H,2-3,8H2,1H3,(H2,12,13)/t18-;/m0./s1
InChIKeyMOPHQGJTFKAOPZ-FERBBOLQSA-N
MW514.71 g/mol
LogP4.98
Rot. Bonds16

About (3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide

(3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide (PubChem CID 143934692) has the molecular formula C30H46N2O5 and a molecular weight of 514.71 g/mol. Its IUPAC name is (3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide.

Molecular Properties

Compound Name(3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide
PubChem CID143934692
Molecular FormulaC30H46N2O5
Molecular Weight514.71 g/mol
Exact Mass514.34
IUPAC Name(3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide
SMILESCCCCCCOc1ccc(CCCN2CC[C@H](O)C2)cc1.COc1ccc(OCCCC(N)=O)cc1
InChIInChI=1S/C19H31NO2.C11H15NO3/c1-2-3-4-5-15-22-19-10-8-17(9-11-19)7-6-13-20-14-12-18(21)16-20;1-14-9-4-6-10(7-5-9)15-8-2-3-11(12)13/h8-11,18,21H,2-7,12-16H2,1H3;4-7H,2-3,8H2,1H3,(H2,12,13)/t18-;/m0./s1
InChIKeyMOPHQGJTFKAOPZ-FERBBOLQSA-N
XLogP4.98
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 70273973
1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide
CID 143934832
acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;3-(4-methylphenoxy)propanamide
CID 143866018
(3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol
CID 70247484
1-[2-[4-(2-aminoethyl)phenoxy]ethyl]pyrrolidin-3-ol
CID 62941147
1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide
CID 143865998
1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine
CID 170862537
butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane
CID 143934713
1-[2-[4-(aminomethyl)phenoxy]ethyl]pyrrolidin-3-ol
CID 62943937
6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile
CID 143934806
1-pentyl-3-[2-[4-(2-phenylethyl)phenoxy]ethyl]pyrrolidine
CID 67834138
5-(4-methoxyphenyl)pentanamide
CID 134389506

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide?
The IUPAC name of (3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide (CID 143934692) is (3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide.
What is the SMILES notation for (3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide?
The canonical SMILES for (3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide is CCCCCCOc1ccc(CCCN2CC[C@H](O)C2)cc1.COc1ccc(OCCCC(N)=O)cc1.
What is the InChIKey of (3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide?
The InChIKey is MOPHQGJTFKAOPZ-FERBBOLQSA-N. The full InChI is InChI=1S/C19H31NO2.C11H15NO3/c1-2-3-4-5-15-22-19-10-8-17(9-11-19)7-6-13-20-14-12-18(21)16-20;1-14-9-4-6-10(7-5-9)15-8-2-3-11(12)13/h8-11,18,21H,2-7,12-16H2,1H3;4-7H,2-3,8H2,1H3,(H2,12,13)/t18-;/m0./s1.
What are the key properties of (3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide?
(3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide has a molecular weight of 514.71 g/mol, XLogP of 4.98, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide is sourced from PubChem (CID 143934692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).