1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine

C25H29N3O3 — CID 134691232

IUPAC1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine
SMILESCOc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIInChI=1S/C25H29N3O3/c1-17-21(18-5-7-20(8-6-18)28-11-9-26-10-12-28)15-27-16-22(17)19-13-23(29-2)25(31-4)24(14-19)30-3/h5-8,13-16,26H,9-12H2,1-4H3
InChIKeyRKBYYWVZFBATHQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.16
Rot. Bonds6

About 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine

1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine (PubChem CID 134691232) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine.

Molecular Properties

Compound Name1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine
PubChem CID134691232
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine
SMILESCOc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIInChI=1S/C25H29N3O3/c1-17-21(18-5-7-20(8-6-18)28-11-9-26-10-12-28)15-27-16-22(17)19-13-23(29-2)25(31-4)24(14-19)30-3/h5-8,13-16,26H,9-12H2,1-4H3
InChIKeyRKBYYWVZFBATHQ-UHFFFAOYSA-N
XLogP4.16
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine?
The IUPAC name of 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine (CID 134691232) is 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine.
What is the SMILES notation for 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine?
The canonical SMILES for 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine is COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC.
What is the InChIKey of 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine?
The InChIKey is RKBYYWVZFBATHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17-21(18-5-7-20(8-6-18)28-11-9-26-10-12-28)15-27-16-22(17)19-13-23(29-2)25(31-4)24(14-19)30-3/h5-8,13-16,26H,9-12H2,1-4H3.
What are the key properties of 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine?
1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine has a molecular weight of 419.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine is sourced from PubChem (CID 134691232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).