1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine

C19H31N3O — CID 124516544

IUPAC1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine
SMILESCCOc1cccc(CN2CC[C@H](N3CCN(CC)CC3)C2)c1
InChIInChI=1S/C19H31N3O/c1-3-20-10-12-22(13-11-20)18-8-9-21(16-18)15-17-6-5-7-19(14-17)23-4-2/h5-7,14,18H,3-4,8-13,15-16H2,1-2H3/t18-/m0/s1
InChIKeyJYQLREJWWKPYFL-SFHVURJKSA-N
MW317.48 g/mol
LogP2.30
Rot. Bonds6

About 1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine

1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine (PubChem CID 124516544) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine
PubChem CID124516544
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine
SMILESCCOc1cccc(CN2CC[C@H](N3CCN(CC)CC3)C2)c1
InChIInChI=1S/C19H31N3O/c1-3-20-10-12-22(13-11-20)18-8-9-21(16-18)15-17-6-5-7-19(14-17)23-4-2/h5-7,14,18H,3-4,8-13,15-16H2,1-2H3/t18-/m0/s1
InChIKeyJYQLREJWWKPYFL-SFHVURJKSA-N
XLogP2.30
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-[1-[(3-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 74248786
(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882936
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292
4-[2-[3-[[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methyl]phenoxy]ethyl]morpholine
CID 99926332
2-[(2R)-1-cyclopentyl-4-[(3-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51901392
2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 126786698
(9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124784718
[(3S,4R)-4-(dimethylamino)-1-[(3-ethoxyphenyl)methyl]piperidin-3-yl]methanol
CID 71830135
4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine
CID 99928489
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
1-[(3-ethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781917

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine?
The IUPAC name of 1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine (CID 124516544) is 1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine.
What is the SMILES notation for 1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine?
The canonical SMILES for 1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine is CCOc1cccc(CN2CC[C@H](N3CCN(CC)CC3)C2)c1.
What is the InChIKey of 1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine?
The InChIKey is JYQLREJWWKPYFL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H31N3O/c1-3-20-10-12-22(13-11-20)18-8-9-21(16-18)15-17-6-5-7-19(14-17)23-4-2/h5-7,14,18H,3-4,8-13,15-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine?
1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine has a molecular weight of 317.48 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine is sourced from PubChem (CID 124516544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).