1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine

C25H29N3O — CID 162666847

IUPAC1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine
SMILESc1ccc(Cc2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1
InChIInChI=1S/C25H29N3O/c1-2-5-22(6-3-1)21-23-7-9-25(10-8-23)29-20-4-15-27-16-18-28(19-17-27)24-11-13-26-14-12-24/h1-3,5-14H,4,15-21H2
InChIKeyCOHHQAGWNNWQNI-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.26
Rot. Bonds8

About 1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine

1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine (PubChem CID 162666847) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine.

Molecular Properties

Compound Name1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine
PubChem CID162666847
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine
SMILESc1ccc(Cc2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1
InChIInChI=1S/C25H29N3O/c1-2-5-22(6-3-1)21-23-7-9-25(10-8-23)29-20-4-15-27-16-18-28(19-17-27)24-11-13-26-14-12-24/h1-3,5-14H,4,15-21H2
InChIKeyCOHHQAGWNNWQNI-UHFFFAOYSA-N
XLogP4.26
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.26
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-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine
CID 2994905
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
1-[2-[2-(4-benzylphenoxy)ethoxy]ethyl]-4-methylpiperazine;hydrochloride
CID 2995910
1-phenyl-4-[2-(4-phenylphenoxy)ethyl]piperazine
CID 94036722
1-(4-benzylphenyl)-4-(2-chloroethyl)piperazine
CID 4741784
4-[2-(4-phenylpiperazin-1-yl)ethoxy]aniline
CID 15573951
N-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 3070138
N-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanamine
CID 19018032
2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one
CID 3088779
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline
CID 44589460
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine?
The IUPAC name of 1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine (CID 162666847) is 1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine.
What is the SMILES notation for 1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine?
The canonical SMILES for 1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine is c1ccc(Cc2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1.
What is the InChIKey of 1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine?
The InChIKey is COHHQAGWNNWQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-2-5-22(6-3-1)21-23-7-9-25(10-8-23)29-20-4-15-27-16-18-28(19-17-27)24-11-13-26-14-12-24/h1-3,5-14H,4,15-21H2.
What are the key properties of 1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine?
1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine has a molecular weight of 387.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine is sourced from PubChem (CID 162666847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).