3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline

C29H31N3O3 — CID 3809399

IUPAC3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline
SMILESCOc1cc(C(c2cnc3ccccc3c2)N2CCNCC2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C29H31N3O3/c1-33-26-17-23(18-27(34-2)29(26)35-20-21-8-4-3-5-9-21)28(32-14-12-30-13-15-32)24-16-22-10-6-7-11-25(22)31-19-24/h3-11,16-19,28,30H,12-15,20H2,1-2H3
InChIKeyQYIGPVIAOHUCTM-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.83
Rot. Bonds8

About 3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline

3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline (PubChem CID 3809399) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline.

Molecular Properties

Compound Name3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline
PubChem CID3809399
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline
SMILESCOc1cc(C(c2cnc3ccccc3c2)N2CCNCC2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C29H31N3O3/c1-33-26-17-23(18-27(34-2)29(26)35-20-21-8-4-3-5-9-21)28(32-14-12-30-13-15-32)24-16-22-10-6-7-11-25(22)31-19-24/h3-11,16-19,28,30H,12-15,20H2,1-2H3
InChIKeyQYIGPVIAOHUCTM-UHFFFAOYSA-N
XLogP4.83
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,6-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 3314443
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 4594062
3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline
CID 3831129
3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline
CID 3845294
3-[piperazin-1-yl(pyridin-3-yl)methyl]quinoline
CID 3563133
1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)pentyl]piperazine
CID 5150431
1-[(R)-phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 7016984
3-[(5-ethyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 4682251
1-[(4-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3763712
1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4045952
3-[(5-methyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 3580411
3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline
CID 3951791

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline?
The IUPAC name of 3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline (CID 3809399) is 3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline.
What is the SMILES notation for 3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline?
The canonical SMILES for 3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline is COc1cc(C(c2cnc3ccccc3c2)N2CCNCC2)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline?
The InChIKey is QYIGPVIAOHUCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-33-26-17-23(18-27(34-2)29(26)35-20-21-8-4-3-5-9-21)28(32-14-12-30-13-15-32)24-16-22-10-6-7-11-25(22)31-19-24/h3-11,16-19,28,30H,12-15,20H2,1-2H3.
What are the key properties of 3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline?
3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline has a molecular weight of 469.59 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline is sourced from PubChem (CID 3809399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).