3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline

C22H25N3O2 — CID 3831129

IUPAC3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline
SMILESCOc1cccc(C(c2cnc3ccccc3c2)N2CCNCC2)c1OC
InChIInChI=1S/C22H25N3O2/c1-26-20-9-5-7-18(22(20)27-2)21(25-12-10-23-11-13-25)17-14-16-6-3-4-8-19(16)24-15-17/h3-9,14-15,21,23H,10-13H2,1-2H3
InChIKeyWYHCBKODMLICFM-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.25
Rot. Bonds5

About 3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline

3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline (PubChem CID 3831129) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline.

Molecular Properties

Compound Name3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline
PubChem CID3831129
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline
SMILESCOc1cccc(C(c2cnc3ccccc3c2)N2CCNCC2)c1OC
InChIInChI=1S/C22H25N3O2/c1-26-20-9-5-7-18(22(20)27-2)21(25-12-10-23-11-13-25)17-14-16-6-3-4-8-19(16)24-15-17/h3-9,14-15,21,23H,10-13H2,1-2H3
InChIKeyWYHCBKODMLICFM-UHFFFAOYSA-N
XLogP3.25
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline
CID 3809399
3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline
CID 3951791
4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline
CID 3750378
1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperazine
CID 3834286
1-[(2,3-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]piperazine
CID 3922190
3-[piperazin-1-yl(pyridin-3-yl)methyl]quinoline
CID 3563133
1-[(2,3-dimethoxyphenyl)-thiophen-3-ylmethyl]piperazine
CID 3765219
3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline
CID 3335936
3-[(5-methyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 3580411
1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3815507
3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline
CID 3704590
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3663774

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline?
The IUPAC name of 3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline (CID 3831129) is 3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline.
What is the SMILES notation for 3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline?
The canonical SMILES for 3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline is COc1cccc(C(c2cnc3ccccc3c2)N2CCNCC2)c1OC.
What is the InChIKey of 3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline?
The InChIKey is WYHCBKODMLICFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-26-20-9-5-7-18(22(20)27-2)21(25-12-10-23-11-13-25)17-14-16-6-3-4-8-19(16)24-15-17/h3-9,14-15,21,23H,10-13H2,1-2H3.
What are the key properties of 3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline?
3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline has a molecular weight of 363.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline is sourced from PubChem (CID 3831129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).