ethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate

C25H32N2O4 — CID 68712964

IUPACethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate
SMILESCCOC(=O)CC(C(=O)c1ccc(OCCCN2CCCC2C)cc1)c1ccccn1
InChIInChI=1S/C25H32N2O4/c1-3-30-24(28)18-22(23-9-4-5-14-26-23)25(29)20-10-12-21(13-11-20)31-17-7-16-27-15-6-8-19(27)2/h4-5,9-14,19,22H,3,6-8,15-18H2,1-2H3
InChIKeyDVPGXFZHFPYRKF-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.25
Rot. Bonds11

About ethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate

ethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate (PubChem CID 68712964) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate
PubChem CID68712964
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Nameethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate
SMILESCCOC(=O)CC(C(=O)c1ccc(OCCCN2CCCC2C)cc1)c1ccccn1
InChIInChI=1S/C25H32N2O4/c1-3-30-24(28)18-22(23-9-4-5-14-26-23)25(29)20-10-12-21(13-11-20)31-17-7-16-27-15-6-8-19(27)2/h4-5,9-14,19,22H,3,6-8,15-18H2,1-2H3
InChIKeyDVPGXFZHFPYRKF-UHFFFAOYSA-N
XLogP4.25
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate
CID 59651969
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate
CID 86298856
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
N-(2-hydroxy-2-phenylethyl)-4-[3-(2-methylpyrrolidin-1-yl)propoxy]benzamide
CID 91007127
3-(2-methylpiperidin-1-yl)propyl 2-phenoxyacetate;hydrochloride
CID 138401109
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6-phenylpyridazin-3-one
CID 67010937
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
CID 66847587
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride
CID 66933342
4-ethyl-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one
CID 69026453
2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446952

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate?
The IUPAC name of ethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate (CID 68712964) is ethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate.
What is the SMILES notation for ethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate?
The canonical SMILES for ethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate is CCOC(=O)CC(C(=O)c1ccc(OCCCN2CCCC2C)cc1)c1ccccn1.
What is the InChIKey of ethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate?
The InChIKey is DVPGXFZHFPYRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-3-30-24(28)18-22(23-9-4-5-14-26-23)25(29)20-10-12-21(13-11-20)31-17-7-16-27-15-6-8-19(27)2/h4-5,9-14,19,22H,3,6-8,15-18H2,1-2H3.
What are the key properties of ethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate?
ethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate has a molecular weight of 424.54 g/mol, XLogP of 4.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate is sourced from PubChem (CID 68712964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).