4-[1-[4-(4-butan-2-yl-3-methylphenyl)piperazin-1-yl]ethyl]oxane-4-carboxamide

C23H37N3O2 — CID 142825209

IUPAC4-[1-[4-(4-butan-2-yl-3-methylphenyl)piperazin-1-yl]ethyl]oxane-4-carboxamide
SMILESCCC(C)c1ccc(N2CCN(C(C)C3(C(N)=O)CCOCC3)CC2)cc1C
InChIInChI=1S/C23H37N3O2/c1-5-17(2)21-7-6-20(16-18(21)3)26-12-10-25(11-13-26)19(4)23(22(24)27)8-14-28-15-9-23/h6-7,16-17,19H,5,8-15H2,1-4H3,(H2,24,27)
InChIKeyLYGYMFQYACVGLB-UHFFFAOYSA-N
MW387.57 g/mol
LogP3.30
Rot. Bonds6

About 4-[1-[4-(4-butan-2-yl-3-methylphenyl)piperazin-1-yl]ethyl]oxane-4-carboxamide

4-[1-[4-(4-butan-2-yl-3-methylphenyl)piperazin-1-yl]ethyl]oxane-4-carboxamide (PubChem CID 142825209) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 4-[1-[4-(4-butan-2-yl-3-methylphenyl)piperazin-1-yl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[1-[4-(4-butan-2-yl-3-methylphenyl)piperazin-1-yl]ethyl]oxane-4-carboxamide
PubChem CID142825209
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name4-[1-[4-(4-butan-2-yl-3-methylphenyl)piperazin-1-yl]ethyl]oxane-4-carboxamide
SMILESCCC(C)c1ccc(N2CCN(C(C)C3(C(N)=O)CCOCC3)CC2)cc1C
InChIInChI=1S/C23H37N3O2/c1-5-17(2)21-7-6-20(16-18(21)3)26-12-10-25(11-13-26)19(4)23(22(24)27)8-14-28-15-9-23/h6-7,16-17,19H,5,8-15H2,1-4H3,(H2,24,27)
InChIKeyLYGYMFQYACVGLB-UHFFFAOYSA-N
XLogP3.30
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(4-butan-2-yl-3-methylphenyl)piperazin-1-yl]ethyl]oxane-4-carboxamide?
The IUPAC name of 4-[1-[4-(4-butan-2-yl-3-methylphenyl)piperazin-1-yl]ethyl]oxane-4-carboxamide (CID 142825209) is 4-[1-[4-(4-butan-2-yl-3-methylphenyl)piperazin-1-yl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[1-[4-(4-butan-2-yl-3-methylphenyl)piperazin-1-yl]ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-[1-[4-(4-butan-2-yl-3-methylphenyl)piperazin-1-yl]ethyl]oxane-4-carboxamide is CCC(C)c1ccc(N2CCN(C(C)C3(C(N)=O)CCOCC3)CC2)cc1C.
What is the InChIKey of 4-[1-[4-(4-butan-2-yl-3-methylphenyl)piperazin-1-yl]ethyl]oxane-4-carboxamide?
The InChIKey is LYGYMFQYACVGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-5-17(2)21-7-6-20(16-18(21)3)26-12-10-25(11-13-26)19(4)23(22(24)27)8-14-28-15-9-23/h6-7,16-17,19H,5,8-15H2,1-4H3,(H2,24,27).
What are the key properties of 4-[1-[4-(4-butan-2-yl-3-methylphenyl)piperazin-1-yl]ethyl]oxane-4-carboxamide?
4-[1-[4-(4-butan-2-yl-3-methylphenyl)piperazin-1-yl]ethyl]oxane-4-carboxamide has a molecular weight of 387.57 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(4-butan-2-yl-3-methylphenyl)piperazin-1-yl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 142825209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).