[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C25H30Cl2N2O3 — CID 23396229

IUPAC[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H30Cl2N2O3/c1-31-23-7-5-19(16-24(23)32-15-10-18-4-6-20(26)17-22(18)27)25(30)29-13-8-21(9-14-29)28-11-2-3-12-28/h4-7,16-17,21H,2-3,8-15H2,1H3
InChIKeyASKKYBXMDKBHFC-UHFFFAOYSA-N
MW477.43 g/mol
LogP5.32
Rot. Bonds7

About [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 23396229) has the molecular formula C25H30Cl2N2O3 and a molecular weight of 477.43 g/mol. Its IUPAC name is [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID23396229
Molecular FormulaC25H30Cl2N2O3
Molecular Weight477.43 g/mol
Exact Mass476.16
IUPAC Name[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H30Cl2N2O3/c1-31-23-7-5-19(16-24(23)32-15-10-18-4-6-20(26)17-22(18)27)25(30)29-13-8-21(9-14-29)28-11-2-3-12-28/h4-7,16-17,21H,2-3,8-15H2,1H3
InChIKeyASKKYBXMDKBHFC-UHFFFAOYSA-N
XLogP5.32
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]amino]piperidine-1-carboxylic acid
CID 22052375
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-(3-piperidin-1-ylpropyl)benzamide
CID 11213445
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-(3-oxo-1-piperidin-4-yl-3-pyrrolidin-1-ylpropyl)benzamide
CID 22052444
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551226
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509
3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxybenzoic acid
CID 22052399
N-[1-[2-[2-(diaminomethylidene)hydrazinyl]-2-oxoethyl]piperidin-4-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 23396244
1-[4-(5-chloro-2-methoxyphenyl)benzoyl]piperidine-4-carboxamide
CID 119059320
(4-cyclopentylpiperazin-1-yl)-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 55584266
3-(2-chlorophenyl)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]propanamide
CID 108935463
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
[4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 90727140

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 23396229) is [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is COc1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is ASKKYBXMDKBHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O3/c1-31-23-7-5-19(16-24(23)32-15-10-18-4-6-20(26)17-22(18)27)25(30)29-13-8-21(9-14-29)28-11-2-3-12-28/h4-7,16-17,21H,2-3,8-15H2,1H3.
What are the key properties of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 477.43 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 23396229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).