1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone

C23H31N3O3 — CID 3987146

IUPAC1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(CN(Cc3ccccc3)C(C)(C)C)o2)CC1
InChIInChI=1S/C23H31N3O3/c1-18(27)24-12-14-25(15-13-24)22(28)21-11-10-20(29-21)17-26(23(2,3)4)16-19-8-6-5-7-9-19/h5-11H,12-17H2,1-4H3
InChIKeyZMCSWMHQKUVWTJ-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.38
Rot. Bonds5

About 1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone

1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 3987146) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID3987146
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(CN(Cc3ccccc3)C(C)(C)C)o2)CC1
InChIInChI=1S/C23H31N3O3/c1-18(27)24-12-14-25(15-13-24)22(28)21-11-10-20(29-21)17-26(23(2,3)4)16-19-8-6-5-7-9-19/h5-11H,12-17H2,1-4H3
InChIKeyZMCSWMHQKUVWTJ-UHFFFAOYSA-N
XLogP3.38
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone
CID 42750987
(4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone
CID 5126896
1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 4029039
[5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3610245
ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 3376338
1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 42750851
tert-butyl 4-[5-(phenoxymethyl)furan-2-carbonyl]piperazine-1-carboxylate
CID 46513396
1-[4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 78852997
[5-[[benzyl(cyclohexyl)amino]methyl]furan-2-yl]-morpholin-4-ylmethanone
CID 5198933
[5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42659378
1-[4-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 46043392
[4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 78882516

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone (CID 3987146) is 1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(CN(Cc3ccccc3)C(C)(C)C)o2)CC1.
What is the InChIKey of 1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is ZMCSWMHQKUVWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-18(27)24-12-14-25(15-13-24)22(28)21-11-10-20(29-21)17-26(23(2,3)4)16-19-8-6-5-7-9-19/h5-11H,12-17H2,1-4H3.
What are the key properties of 1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone?
1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 397.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 3987146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).