1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine

C21H35N3O — CID 56822381

IUPAC1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine
SMILESCc1cccc(OCCN2CCN(CCN3C(C)CCC3C)CC2)c1
InChIInChI=1S/C21H35N3O/c1-18-5-4-6-21(17-18)25-16-15-23-11-9-22(10-12-23)13-14-24-19(2)7-8-20(24)3/h4-6,17,19-20H,7-16H2,1-3H3
InChIKeyBDGOSGRQFLKAOC-UHFFFAOYSA-N
MW345.53 g/mol
LogP2.86
Rot. Bonds7

About 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine

1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine (PubChem CID 56822381) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine
PubChem CID56822381
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Name1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine
SMILESCc1cccc(OCCN2CCN(CCN3C(C)CCC3C)CC2)c1
InChIInChI=1S/C21H35N3O/c1-18-5-4-6-21(17-18)25-16-15-23-11-9-22(10-12-23)13-14-24-19(2)7-8-20(24)3/h4-6,17,19-20H,7-16H2,1-3H3
InChIKeyBDGOSGRQFLKAOC-UHFFFAOYSA-N
XLogP2.86
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;4-[2-(3-methylphenoxy)ethyl]morpholine
CID 143019407
1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane
CID 52690010
(2R,6S)-2,6-dimethyl-4-[2-(3-methylphenoxy)ethyl]morpholine
CID 51970005
(3S)-3-methyl-1-[2-(3-methylphenoxy)ethyl]piperazine
CID 51980514
(2R)-1-(2-ethoxyethyl)-2-methyl-4-[2-(3-methylphenoxy)ethyl]piperazine
CID 124780364
5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916021
1-[3-(3-methylphenoxy)propyl]piperidin-4-ol
CID 39352208
2-methyl-4-[2-(3-methylphenoxy)ethyl]morpholine
CID 134055131
2-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]ethanol
CID 60669962
[3-methyl-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]methanol
CID 102788914
[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 110638188
2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49235633

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine?
The IUPAC name of 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine (CID 56822381) is 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine.
What is the SMILES notation for 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine?
The canonical SMILES for 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine is Cc1cccc(OCCN2CCN(CCN3C(C)CCC3C)CC2)c1.
What is the InChIKey of 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine?
The InChIKey is BDGOSGRQFLKAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O/c1-18-5-4-6-21(17-18)25-16-15-23-11-9-22(10-12-23)13-14-24-19(2)7-8-20(24)3/h4-6,17,19-20H,7-16H2,1-3H3.
What are the key properties of 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine?
1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine has a molecular weight of 345.53 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine is sourced from PubChem (CID 56822381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).