1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine

C23H39N3O — CID 95788805

IUPAC1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine
SMILESCC(C)COc1ccccc1CN1CCN(CCN2[C@H](C)CC[C@@H]2C)CC1
InChIInChI=1S/C23H39N3O/c1-19(2)18-27-23-8-6-5-7-22(23)17-25-13-11-24(12-14-25)15-16-26-20(3)9-10-21(26)4/h5-8,19-21H,9-18H2,1-4H3/t20-,21+
InChIKeyFWVREBZTPJUEIR-OYRHEFFESA-N
MW373.59 g/mol
LogP3.71
Rot. Bonds8

About 1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine

1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine (PubChem CID 95788805) has the molecular formula C23H39N3O and a molecular weight of 373.59 g/mol. Its IUPAC name is 1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine
PubChem CID95788805
Molecular FormulaC23H39N3O
Molecular Weight373.59 g/mol
Exact Mass373.31
IUPAC Name1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine
SMILESCC(C)COc1ccccc1CN1CCN(CCN2[C@H](C)CC[C@@H]2C)CC1
InChIInChI=1S/C23H39N3O/c1-19(2)18-27-23-8-6-5-7-22(23)17-25-13-11-24(12-14-25)15-16-26-20(3)9-10-21(26)4/h5-8,19-21H,9-18H2,1-4H3/t20-,21+
InChIKeyFWVREBZTPJUEIR-OYRHEFFESA-N
XLogP3.71
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.59
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[[2-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methyl]ethanamine
CID 54794563
4-[3-[2-(2-methylpropoxy)phenyl]propyl]morpholine
CID 170870421
9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxan-2-yl)-3,9-diazaspiro[5.5]undecane
CID 141117511
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110539076
3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane
CID 69426398
1-methyl-4-[2-[2-[[(3R)-3-propan-2-ylpiperidin-1-yl]methyl]phenoxy]ethyl]piperazine
CID 99930492
1-[2-[2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]ethyl]-4-methylpiperazine
CID 77088646
N-tert-butyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 69430181
4-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 110613303
(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 69427957
[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]methanamine
CID 54793651
1-propan-2-yl-4-[2-(pyrrolidin-1-ylmethyl)phenoxy]piperidine
CID 142661887

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine (CID 95788805) is 1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine is CC(C)COc1ccccc1CN1CCN(CCN2[C@H](C)CC[C@@H]2C)CC1.
What is the InChIKey of 1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine?
The InChIKey is FWVREBZTPJUEIR-OYRHEFFESA-N. The full InChI is InChI=1S/C23H39N3O/c1-19(2)18-27-23-8-6-5-7-22(23)17-25-13-11-24(12-14-25)15-16-26-20(3)9-10-21(26)4/h5-8,19-21H,9-18H2,1-4H3/t20-,21+.
What are the key properties of 1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine?
1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine has a molecular weight of 373.59 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 95788805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).