1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

C20H28N2O3 — CID 91592886

IUPAC1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=CN2CCC[C@H]2CN2CCCC2)c(OC)c1
InChIInChI=1S/C20H28N2O3/c1-24-17-7-8-18(20(14-17)25-2)19(23)9-13-22-12-5-6-16(22)15-21-10-3-4-11-21/h7-9,13-14,16H,3-6,10-12,15H2,1-2H3/t16-/m0/s1
InChIKeyHAHNEIXRUZCYIO-INIZCTEOSA-N
MW344.46 g/mol
LogP2.96
Rot. Bonds7

About 1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 91592886) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID91592886
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=CN2CCC[C@H]2CN2CCCC2)c(OC)c1
InChIInChI=1S/C20H28N2O3/c1-24-17-7-8-18(20(14-17)25-2)19(23)9-13-22-12-5-6-16(22)15-21-10-3-4-11-21/h7-9,13-14,16H,3-6,10-12,15H2,1-2H3/t16-/m0/s1
InChIKeyHAHNEIXRUZCYIO-INIZCTEOSA-N
XLogP2.96
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 91458806
[4-(2,4-dimethoxyphenyl)-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11661550
[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 80659839
(2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70787969
(E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one
CID 103454091
[2-(aminomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone;hydrochloride
CID 119467572
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
(2R)-N-(4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 94821286
1-[4-methoxy-2-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]ethanone
CID 103801800
(E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate
CID 6986520
2-piperidin-1-ylethyl 2,4-dimethoxybenzoate
CID 838965
2-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 51095038

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 91592886) is 1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is COc1ccc(C(=O)C=CN2CCC[C@H]2CN2CCCC2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HAHNEIXRUZCYIO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-24-17-7-8-18(20(14-17)25-2)19(23)9-13-22-12-5-6-16(22)15-21-10-3-4-11-21/h7-9,13-14,16H,3-6,10-12,15H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 344.46 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 91592886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).