1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine

C20H27N3O2 — CID 95626118

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine
SMILESCOc1ccc(CN2CCN([C@@H](C)c3cccnc3)CC2)cc1OC
InChIInChI=1S/C20H27N3O2/c1-16(18-5-4-8-21-14-18)23-11-9-22(10-12-23)15-17-6-7-19(24-2)20(13-17)25-3/h4-8,13-14,16H,9-12,15H2,1-3H3/t16-/m0/s1
InChIKeyRKIUKEFTYWKUSH-INIZCTEOSA-N
MW341.46 g/mol
LogP2.98
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine

1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine (PubChem CID 95626118) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine
PubChem CID95626118
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine
SMILESCOc1ccc(CN2CCN([C@@H](C)c3cccnc3)CC2)cc1OC
InChIInChI=1S/C20H27N3O2/c1-16(18-5-4-8-21-14-18)23-11-9-22(10-12-23)15-17-6-7-19(24-2)20(13-17)25-3/h4-8,13-14,16H,9-12,15H2,1-3H3/t16-/m0/s1
InChIKeyRKIUKEFTYWKUSH-INIZCTEOSA-N
XLogP2.98
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-4-(1-pyridin-3-ylethyl)piperazine
CID 56789971
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]pyridine
CID 56722412
(1R)-1-phenyl-2-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]ethanol
CID 95322338
2-hydroxy-1-[5-[[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one
CID 170286923
N-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-methyl-1-pyridin-3-ylethanamine
CID 77081354
(1S)-N-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-methyl-1-pyridin-3-ylethanamine
CID 99928863
2-[(1R)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 94176653
1-[(1-phenylimidazol-2-yl)methyl]-4-(1-pyridin-3-ylethyl)piperazine
CID 166223958
1-[(2S)-butan-2-yl]-4-(pyridin-3-ylmethyl)piperazine
CID 786336
5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline
CID 62774197
2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol
CID 12505446

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine (CID 95626118) is 1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine is COc1ccc(CN2CCN([C@@H](C)c3cccnc3)CC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine?
The InChIKey is RKIUKEFTYWKUSH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-16(18-5-4-8-21-14-18)23-11-9-22(10-12-23)15-17-6-7-19(24-2)20(13-17)25-3/h4-8,13-14,16H,9-12,15H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine?
1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine has a molecular weight of 341.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine is sourced from PubChem (CID 95626118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).