4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

C22H24N2O4 — CID 51213170

IUPAC4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCOc1ccc(C2CCCN2C(=O)C(C)Oc2ccc(C#N)cc2)c(OC)c1
InChIInChI=1S/C22H24N2O4/c1-15(28-17-8-6-16(14-23)7-9-17)22(25)24-12-4-5-20(24)19-11-10-18(26-2)13-21(19)27-3/h6-11,13,15,20H,4-5,12H2,1-3H3
InChIKeyQVJDHZKBNCTAIP-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.71
Rot. Bonds6

About 4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 51213170) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID51213170
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCOc1ccc(C2CCCN2C(=O)C(C)Oc2ccc(C#N)cc2)c(OC)c1
InChIInChI=1S/C22H24N2O4/c1-15(28-17-8-6-16(14-23)7-9-17)22(25)24-12-4-5-20(24)19-11-10-18(26-2)13-21(19)27-3/h6-11,13,15,20H,4-5,12H2,1-3H3
InChIKeyQVJDHZKBNCTAIP-UHFFFAOYSA-N
XLogP3.71
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 51923923
2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 55832597
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile
CID 51152868
2-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120984568
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 51254391
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 60503715
2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42936291
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
(2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 92596316
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 46636671

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 51213170) is 4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is COc1ccc(C2CCCN2C(=O)C(C)Oc2ccc(C#N)cc2)c(OC)c1.
What is the InChIKey of 4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is QVJDHZKBNCTAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15(28-17-8-6-16(14-23)7-9-17)22(25)24-12-4-5-20(24)19-11-10-18(26-2)13-21(19)27-3/h6-11,13,15,20H,4-5,12H2,1-3H3.
What are the key properties of 4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 380.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 51213170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).