2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine

C29H35N3O2 — CID 67272024

IUPAC2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine
SMILESCOc1ccc(N2CCN(Cc3ccccn3)C(Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C29H35N3O2/c1-33-28-15-14-25(20-29(28)34-27-12-5-6-13-27)32-18-17-31(21-24-11-7-8-16-30-24)26(22-32)19-23-9-3-2-4-10-23/h2-4,7-11,14-16,20,26-27H,5-6,12-13,17-19,21-22H2,1H3
InChIKeyLVHMBGQVDZXLGN-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.35
Rot. Bonds8

About 2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine

2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine (PubChem CID 67272024) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine.

Molecular Properties

Compound Name2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine
PubChem CID67272024
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine
SMILESCOc1ccc(N2CCN(Cc3ccccn3)C(Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C29H35N3O2/c1-33-28-15-14-25(20-29(28)34-27-12-5-6-13-27)32-18-17-31(21-24-11-7-8-16-30-24)26(22-32)19-23-9-3-2-4-10-23/h2-4,7-11,14-16,20,26-27H,5-6,12-13,17-19,21-22H2,1H3
InChIKeyLVHMBGQVDZXLGN-UHFFFAOYSA-N
XLogP5.35
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-((5-(4-fluorophenyl)-3-pyridinyl)methyl)piperazine
CID 9887537
Adoprazine hydrochloride
CID 42631781
6,7-Dimethoxy-3-phenylquinoxaline
CID 2049
N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 961305
5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine
CID 16749217
3-(4-tert-butylphenyl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(pyridin-3-yl)acrylamide
CID 11750331
2-(4-Ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)pyrrole
CID 162664976
1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium
CID 6157663
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-1H-indole
CID 11773729
N,N-dimethyl-1-[6-methyl-4-(2-phenoxyphenoxy)-3-pyridinyl]methanamine
CID 44452935
1-[4-(2-ethoxyphenoxy)-6-methyl-3-pyridinyl]-N,N-dimethylmethanamine
CID 44453119
Rac-3-((2-ethoxyphenoxy)(piperidin-4-yl)methyl)pyridine
CID 45269726

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine?
The IUPAC name of 2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine (CID 67272024) is 2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine.
What is the SMILES notation for 2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine?
The canonical SMILES for 2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine is COc1ccc(N2CCN(Cc3ccccn3)C(Cc3ccccc3)C2)cc1OC1CCCC1.
What is the InChIKey of 2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine?
The InChIKey is LVHMBGQVDZXLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-33-28-15-14-25(20-29(28)34-27-12-5-6-13-27)32-18-17-31(21-24-11-7-8-16-30-24)26(22-32)19-23-9-3-2-4-10-23/h2-4,7-11,14-16,20,26-27H,5-6,12-13,17-19,21-22H2,1H3.
What are the key properties of 2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine?
2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine has a molecular weight of 457.62 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine is sourced from PubChem (CID 67272024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).