tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate

C32H42N2O5 — CID 22708239

IUPACtert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate
SMILESCOc1cc(C)c(NC(=O)CN(Cc2ccc(CC(C)(C)C(=O)OC(C)(C)C)cc2)Cc2ccco2)cc1C
InChIInChI=1S/C32H42N2O5/c1-22-17-28(37-8)23(2)16-27(22)33-29(35)21-34(20-26-10-9-15-38-26)19-25-13-11-24(12-14-25)18-32(6,7)30(36)39-31(3,4)5/h9-17H,18-21H2,1-8H3,(H,33,35)
InChIKeyIPDNBBAIBFXFJE-UHFFFAOYSA-N
MW534.70 g/mol
LogP6.46
Rot. Bonds11

About tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate

tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate (PubChem CID 22708239) has the molecular formula C32H42N2O5 and a molecular weight of 534.70 g/mol. Its IUPAC name is tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate
PubChem CID22708239
Molecular FormulaC32H42N2O5
Molecular Weight534.70 g/mol
Exact Mass534.31
IUPAC Nametert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate
SMILESCOc1cc(C)c(NC(=O)CN(Cc2ccc(CC(C)(C)C(=O)OC(C)(C)C)cc2)Cc2ccco2)cc1C
InChIInChI=1S/C32H42N2O5/c1-22-17-28(37-8)23(2)16-27(22)33-29(35)21-34(20-26-10-9-15-38-26)19-25-13-11-24(12-14-25)18-32(6,7)30(36)39-31(3,4)5/h9-17H,18-21H2,1-8H3,(H,33,35)
InChIKeyIPDNBBAIBFXFJE-UHFFFAOYSA-N
XLogP6.46
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate with MolForge

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Related Compounds

2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 22708290
3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid
CID 22708195
tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate
CID 22708160
2-[benzyl(furan-2-ylmethyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
CID 55354188
2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid
CID 22708182
2-[bis(furan-2-ylmethyl)amino]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 26603771
tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate
CID 22708282
N-cyclopropyl-4-[[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]benzamide
CID 30798231
N-(5-amino-2-methylphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 43526619
N-(4-chloro-2-methylphenyl)-2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetamide
CID 78821266
N-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8677960
2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid
CID 39424492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate (CID 22708239) is tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate is COc1cc(C)c(NC(=O)CN(Cc2ccc(CC(C)(C)C(=O)OC(C)(C)C)cc2)Cc2ccco2)cc1C.
What is the InChIKey of tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate?
The InChIKey is IPDNBBAIBFXFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O5/c1-22-17-28(37-8)23(2)16-27(22)33-29(35)21-34(20-26-10-9-15-38-26)19-25-13-11-24(12-14-25)18-32(6,7)30(36)39-31(3,4)5/h9-17H,18-21H2,1-8H3,(H,33,35).
What are the key properties of tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate?
tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate has a molecular weight of 534.70 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 22708239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).