[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

C25H34N4O2 — CID 112823978

IUPAC[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(CCN3CCCC3)CC2)cc(C)c1OCc1cccnc1
InChIInChI=1S/C25H34N4O2/c1-20-16-23(17-21(2)24(20)31-19-22-6-5-7-26-18-22)25(30)29-14-12-28(13-15-29)11-10-27-8-3-4-9-27/h5-7,16-18H,3-4,8-15,19H2,1-2H3
InChIKeyOWOABZJJXOCDSC-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.13
Rot. Bonds7

About [3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 112823978) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is [3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
PubChem CID112823978
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(CCN3CCCC3)CC2)cc(C)c1OCc1cccnc1
InChIInChI=1S/C25H34N4O2/c1-20-16-23(17-21(2)24(20)31-19-22-6-5-7-26-18-22)25(30)29-14-12-28(13-15-29)11-10-27-8-3-4-9-27/h5-7,16-18H,3-4,8-15,19H2,1-2H3
InChIKeyOWOABZJJXOCDSC-UHFFFAOYSA-N
XLogP3.13
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

2-[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 52588754
4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide
CID 112827508
1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-4-carboxamide
CID 39717853
3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55699320
[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620670
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124696407
1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid
CID 102553984
N'-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]pyridine-3-carbohydrazide
CID 39716937
4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid
CID 120521755
N,3,5-trimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 166187994
[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 71895409
N'-(2-chlorobenzoyl)-3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzohydrazide
CID 55691668

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 112823978) is [3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(CCN3CCCC3)CC2)cc(C)c1OCc1cccnc1.
What is the InChIKey of [3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is OWOABZJJXOCDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-20-16-23(17-21(2)24(20)31-19-22-6-5-7-26-18-22)25(30)29-14-12-28(13-15-29)11-10-27-8-3-4-9-27/h5-7,16-18H,3-4,8-15,19H2,1-2H3.
What are the key properties of [3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 422.57 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 112823978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).