butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate

C24H39N3O2 — CID 168791951

IUPACbutyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate
SMILESCCCCOC(=O)CC(CN1CCN(c2ccc(C)cc2)CC1)N1CCCCC1
InChIInChI=1S/C24H39N3O2/c1-3-4-18-29-24(28)19-23(26-12-6-5-7-13-26)20-25-14-16-27(17-15-25)22-10-8-21(2)9-11-22/h8-11,23H,3-7,12-20H2,1-2H3
InChIKeyKVBZWZXTVUUVGM-UHFFFAOYSA-N
MW401.60 g/mol
LogP3.70
Rot. Bonds9

About butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate

butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate (PubChem CID 168791951) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate.

Molecular Properties

Compound Namebutyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate
PubChem CID168791951
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC Namebutyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate
SMILESCCCCOC(=O)CC(CN1CCN(c2ccc(C)cc2)CC1)N1CCCCC1
InChIInChI=1S/C24H39N3O2/c1-3-4-18-29-24(28)19-23(26-12-6-5-7-13-26)20-25-14-16-27(17-15-25)22-10-8-21(2)9-11-22/h8-11,23H,3-7,12-20H2,1-2H3
InChIKeyKVBZWZXTVUUVGM-UHFFFAOYSA-N
XLogP3.70
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate
CID 168791869
butyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate
CID 168791930
ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate
CID 175903513
ethyl 3-(azepan-1-yl)hexanoate
CID 64528200
ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
CID 118389815
[3-acetyloxy-4-[4-(4-methylphenyl)piperazin-1-yl]butyl] acetate;ethane
CID 142479446
1-[2-butoxy-2-(4-methylphenyl)ethyl]piperidine
CID 21127479
2-[4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 69030139
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate
CID 21178229
[(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
CID 67822026
4-butoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2269315

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate?
The IUPAC name of butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate (CID 168791951) is butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate.
What is the SMILES notation for butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate?
The canonical SMILES for butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate is CCCCOC(=O)CC(CN1CCN(c2ccc(C)cc2)CC1)N1CCCCC1.
What is the InChIKey of butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate?
The InChIKey is KVBZWZXTVUUVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-3-4-18-29-24(28)19-23(26-12-6-5-7-13-26)20-25-14-16-27(17-15-25)22-10-8-21(2)9-11-22/h8-11,23H,3-7,12-20H2,1-2H3.
What are the key properties of butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate?
butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate has a molecular weight of 401.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate is sourced from PubChem (CID 168791951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).