4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzamide

C25H33N3O3 — CID 4881472

IUPAC4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzamide
SMILESCOc1ccc(N2CCN(C(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C25H33N3O3/c1-25(2,3)20-7-5-19(6-8-20)24(30)26-14-13-23(29)28-17-15-27(16-18-28)21-9-11-22(31-4)12-10-21/h5-12H,13-18H2,1-4H3,(H,26,30)
InChIKeyIKIUZGBJUKMZLL-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.46
Rot. Bonds6

About 4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzamide

4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzamide (PubChem CID 4881472) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzamide
PubChem CID4881472
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzamide
SMILESCOc1ccc(N2CCN(C(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C25H33N3O3/c1-25(2,3)20-7-5-19(6-8-20)24(30)26-14-13-23(29)28-17-15-27(16-18-28)21-9-11-22(31-4)12-10-21/h5-12H,13-18H2,1-4H3,(H,26,30)
InChIKeyIKIUZGBJUKMZLL-UHFFFAOYSA-N
XLogP3.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzamide (CID 4881472) is 4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzamide is COc1ccc(N2CCN(C(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzamide?
The InChIKey is IKIUZGBJUKMZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-25(2,3)20-7-5-19(6-8-20)24(30)26-14-13-23(29)28-17-15-27(16-18-28)21-9-11-22(31-4)12-10-21/h5-12H,13-18H2,1-4H3,(H,26,30).
What are the key properties of 4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzamide?
4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzamide has a molecular weight of 423.56 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 4881472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).