1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine

C21H29N3O — CID 112798075

IUPAC1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
SMILESCCCCOc1ccc(CN2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C21H29N3O/c1-2-3-16-25-21-6-4-19(5-7-21)17-23-12-14-24(15-13-23)18-20-8-10-22-11-9-20/h4-11H,2-3,12-18H2,1H3
InChIKeyRRVCNWYNZGENGX-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.58
Rot. Bonds8

About 1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine

1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine (PubChem CID 112798075) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
PubChem CID112798075
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
SMILESCCCCOc1ccc(CN2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C21H29N3O/c1-2-3-16-25-21-6-4-19(5-7-21)17-23-12-14-24(15-13-23)18-20-8-10-22-11-9-20/h4-11H,2-3,12-18H2,1H3
InChIKeyRRVCNWYNZGENGX-UHFFFAOYSA-N
XLogP3.58
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[(4-pentoxyphenyl)methyl]piperazine
CID 112798089
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 18536272
1-(4-pentoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 28670478
bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone
CID 151375895
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10180603
1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 2244902
4-pentoxypyridine
CID 23560340
4-propoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888065
(2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70745468
(3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol
CID 166834208
1-[(4-ethoxyphenyl)methyl]-4-[2-(4-methoxyphenoxy)ethyl]piperazine
CID 141313696

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
The IUPAC name of 1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine (CID 112798075) is 1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine.
What is the SMILES notation for 1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
The canonical SMILES for 1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine is CCCCOc1ccc(CN2CCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of 1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
The InChIKey is RRVCNWYNZGENGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-2-3-16-25-21-6-4-19(5-7-21)17-23-12-14-24(15-13-23)18-20-8-10-22-11-9-20/h4-11H,2-3,12-18H2,1H3.
What are the key properties of 1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine has a molecular weight of 339.48 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine is sourced from PubChem (CID 112798075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).