[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate

C26H35N3O3 — CID 90931030

IUPAC[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1cncc(C(=O)N2CCN(c3ccccc3C(C)(C)C)CC2)c1
InChIInChI=1S/C26H35N3O3/c1-25(2,3)16-23(30)32-20-15-19(17-27-18-20)24(31)29-13-11-28(12-14-29)22-10-8-7-9-21(22)26(4,5)6/h7-10,15,17-18H,11-14,16H2,1-6H3
InChIKeySNYXRHZWURPDKH-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.68
Rot. Bonds4

About [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate

[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate (PubChem CID 90931030) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate
PubChem CID90931030
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1cncc(C(=O)N2CCN(c3ccccc3C(C)(C)C)CC2)c1
InChIInChI=1S/C26H35N3O3/c1-25(2,3)16-23(30)32-20-15-19(17-27-18-20)24(31)29-13-11-28(12-14-29)22-10-8-7-9-21(22)26(4,5)6/h7-10,15,17-18H,11-14,16H2,1-6H3
InChIKeySNYXRHZWURPDKH-UHFFFAOYSA-N
XLogP4.68
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate with MolForge

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Related Compounds

[4-(2-tert-butylphenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 66792715
(5-hydroxy-3-pyridinyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 110854337
[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate
CID 90806435
[4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone
CID 66750926
methyl 4-(2-tert-butylphenyl)piperazine-1-carboxylate
CID 113076502
N-tert-butyl-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyridine-3-carboxamide
CID 109106695
[4-(2-tert-butylphenyl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 66751030
1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 91049311
2-[[4-(2-tert-butylphenyl)piperazine-1-carbonyl]amino]acetic acid
CID 46931248
[5-[2-(dimethylamino)ethylamino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 109229318
[4-(2-fluorophenyl)piperazin-1-yl]-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109230282
(4-tert-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 783844

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate?
The IUPAC name of [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate (CID 90931030) is [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate?
The canonical SMILES for [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)Oc1cncc(C(=O)N2CCN(c3ccccc3C(C)(C)C)CC2)c1.
What is the InChIKey of [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate?
The InChIKey is SNYXRHZWURPDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-25(2,3)16-23(30)32-20-15-19(17-27-18-20)24(31)29-13-11-28(12-14-29)22-10-8-7-9-21(22)26(4,5)6/h7-10,15,17-18H,11-14,16H2,1-6H3.
What are the key properties of [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate?
[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate has a molecular weight of 437.58 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 90931030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).