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

C29H38N2O3 — CID 102350088

IUPACmethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-methylphenyl)-4-phenylfuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C29H38N2O3/c1-20-14-16-22(17-15-20)25-24(27(32)33-8)23(21-12-10-9-11-13-21)26(34-25)31(29(5,6)7)19-18-30-28(2,3)4/h9-17,30H,18-19H2,1-8H3
InChIKeyPPGDDDURQGFADV-UHFFFAOYSA-N
MW462.63 g/mol
LogP6.70
Rot. Bonds7

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

methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-methylphenyl)-4-phenylfuran-3-carboxylate (PubChem CID 102350088) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-methylphenyl)-4-phenylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-methylphenyl)-4-phenylfuran-3-carboxylate
PubChem CID102350088
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Namemethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-methylphenyl)-4-phenylfuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C29H38N2O3/c1-20-14-16-22(17-15-20)25-24(27(32)33-8)23(21-12-10-9-11-13-21)26(34-25)31(29(5,6)7)19-18-30-28(2,3)4/h9-17,30H,18-19H2,1-8H3
InChIKeyPPGDDDURQGFADV-UHFFFAOYSA-N
XLogP6.70
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-methylphenyl)-4-phenylfuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-methylphenyl)-4-phenylfuran-3-carboxylate?
The IUPAC name of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-methylphenyl)-4-phenylfuran-3-carboxylate (CID 102350088) is methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-methylphenyl)-4-phenylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-methylphenyl)-4-phenylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-methylphenyl)-4-phenylfuran-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2)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-methylphenyl)-4-phenylfuran-3-carboxylate?
The InChIKey is PPGDDDURQGFADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-20-14-16-22(17-15-20)25-24(27(32)33-8)23(21-12-10-9-11-13-21)26(34-25)31(29(5,6)7)19-18-30-28(2,3)4/h9-17,30H,18-19H2,1-8H3.
What are the key properties of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-methylphenyl)-4-phenylfuran-3-carboxylate?
methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-methylphenyl)-4-phenylfuran-3-carboxylate has a molecular weight of 462.63 g/mol, XLogP of 6.70, 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-methylphenyl)-4-phenylfuran-3-carboxylate is sourced from PubChem (CID 102350088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).