methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2,4-diphenylfuran-3-carboxylate

C28H36N2O3 — CID 45119698

IUPACmethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2,4-diphenylfuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C28H36N2O3/c1-27(2,3)29-18-19-30(28(4,5)6)25-22(20-14-10-8-11-15-20)23(26(31)32-7)24(33-25)21-16-12-9-13-17-21/h8-17,29H,18-19H2,1-7H3
InChIKeyFWLWVPJHKFRURP-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.39
Rot. Bonds7

About methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2,4-diphenylfuran-3-carboxylate

methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2,4-diphenylfuran-3-carboxylate (PubChem CID 45119698) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2,4-diphenylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2,4-diphenylfuran-3-carboxylate
PubChem CID45119698
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Namemethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2,4-diphenylfuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C28H36N2O3/c1-27(2,3)29-18-19-30(28(4,5)6)25-22(20-14-10-8-11-15-20)23(26(31)32-7)24(33-25)21-16-12-9-13-17-21/h8-17,29H,18-19H2,1-7H3
InChIKeyFWLWVPJHKFRURP-UHFFFAOYSA-N
XLogP6.39
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2,4-diphenylfuran-3-carboxylate?
The IUPAC name of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2,4-diphenylfuran-3-carboxylate (CID 45119698) is methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2,4-diphenylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2,4-diphenylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2,4-diphenylfuran-3-carboxylate is COC(=O)c1c(-c2ccccc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1.
What is the InChIKey of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2,4-diphenylfuran-3-carboxylate?
The InChIKey is FWLWVPJHKFRURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-27(2,3)29-18-19-30(28(4,5)6)25-22(20-14-10-8-11-15-20)23(26(31)32-7)24(33-25)21-16-12-9-13-17-21/h8-17,29H,18-19H2,1-7H3.
What are the key properties of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2,4-diphenylfuran-3-carboxylate?
methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2,4-diphenylfuran-3-carboxylate has a molecular weight of 448.61 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2,4-diphenylfuran-3-carboxylate is sourced from PubChem (CID 45119698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).