[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone

C20H27N3O2 — CID 23905789

IUPAC[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(CCn3c(C)ccc3C)CC2)c1
InChIInChI=1S/C20H27N3O2/c1-16-7-8-17(2)23(16)14-11-21-9-12-22(13-10-21)20(24)18-5-4-6-19(15-18)25-3/h4-8,15H,9-14H2,1-3H3
InChIKeyWHIYVCJHWWBOJD-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.57
Rot. Bonds5

About [4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone

[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 23905789) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is [4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID23905789
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(CCn3c(C)ccc3C)CC2)c1
InChIInChI=1S/C20H27N3O2/c1-16-7-8-17(2)23(16)14-11-21-9-12-22(13-10-21)20(24)18-5-4-6-19(15-18)25-3/h4-8,15H,9-14H2,1-3H3
InChIKeyWHIYVCJHWWBOJD-UHFFFAOYSA-N
XLogP2.57
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-aminopropyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 28705903
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
3-[4-(3-methoxybenzoyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980904
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 110365049
1-(3-methoxyphenyl)-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110180457
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-phenylmethanone
CID 110602055
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 33323201
(3-fluorophenyl)-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 110412308
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
(3-methoxyphenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone
CID 119930350
1-(3-methoxyphenyl)-3-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110180814

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone (CID 23905789) is [4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(CCn3c(C)ccc3C)CC2)c1.
What is the InChIKey of [4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is WHIYVCJHWWBOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-16-7-8-17(2)23(16)14-11-21-9-12-22(13-10-21)20(24)18-5-4-6-19(15-18)25-3/h4-8,15H,9-14H2,1-3H3.
What are the key properties of [4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 341.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 23905789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).