4-tert-butyl-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide

C28H35N3O3 — CID 16810002

IUPAC4-tert-butyl-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
SMILESCOc1ccc(N2CCN(C(CNC(=O)c3ccc(C(C)(C)C)cc3)c3ccco3)CC2)cc1
InChIInChI=1S/C28H35N3O3/c1-28(2,3)22-9-7-21(8-10-22)27(32)29-20-25(26-6-5-19-34-26)31-17-15-30(16-18-31)23-11-13-24(33-4)14-12-23/h5-14,19,25H,15-18,20H2,1-4H3,(H,29,32)
InChIKeyCCHHYIVRIAPJHE-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.88
Rot. Bonds7

About 4-tert-butyl-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide

4-tert-butyl-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 16810002) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
PubChem CID16810002
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name4-tert-butyl-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
SMILESCOc1ccc(N2CCN(C(CNC(=O)c3ccc(C(C)(C)C)cc3)c3ccco3)CC2)cc1
InChIInChI=1S/C28H35N3O3/c1-28(2,3)22-9-7-21(8-10-22)27(32)29-20-25(26-6-5-19-34-26)31-17-15-30(16-18-31)23-11-13-24(33-4)14-12-23/h5-14,19,25H,15-18,20H2,1-4H3,(H,29,32)
InChIKeyCCHHYIVRIAPJHE-UHFFFAOYSA-N
XLogP4.88
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

JW 55
CID 2946601
N-(4-(((4-(4-Methoxyphenyl)oxan-4-Yl)methyl)carbamoyl)phenyl)-5-Methylfuran-2-Carboxamide
CID 71622125
N-{2-[4-(phenylcarbonyl)piperazin-1-yl]phenyl}furan-2-carboxamide
CID 1087124
Befiperide
CID 182859
N-(4-Methoxyphenyl)-N-(1-phenethylpiperidin-4-yl)furan-2-carboxamide
CID 137700077
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-{[4-(morpholin-4-yl)phenyl]formamido}propanamide
CID 23648338
Cyclohexanecarboxylic acid [2-(4-benzofuran-7-yl-piperazin-1-yl)-ethyl]-amide
CID 9975506
3-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 4803621
N-(2-(furan-2-yl)-2-(4-(4-methoxyphenyl)piperazin-1-yl)ethyl)pivalamide
CID 16194902
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 16333232
N-[2-(furan-2-yl)-2-(morpholin-4-yl)ethyl]-4-methylbenzamide
CID 16453204
3-fluoro-N-(2-(furan-2-yl)-2-(indolin-1-yl)ethyl)benzamide
CID 18577474

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide (CID 16810002) is 4-tert-butyl-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide is COc1ccc(N2CCN(C(CNC(=O)c3ccc(C(C)(C)C)cc3)c3ccco3)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide?
The InChIKey is CCHHYIVRIAPJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-28(2,3)22-9-7-21(8-10-22)27(32)29-20-25(26-6-5-19-34-26)31-17-15-30(16-18-31)23-11-13-24(33-4)14-12-23/h5-14,19,25H,15-18,20H2,1-4H3,(H,29,32).
What are the key properties of 4-tert-butyl-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide?
4-tert-butyl-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 461.61 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16810002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).