2-methylbutan-2-yl N-[[4-(3,4-diamino-2,6-difluorophenoxy)phenyl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate

C28H31F2N3O3 — CID 143445625

About 2-methylbutan-2-yl N-[[4-(3,4-diamino-2,6-difluorophenoxy)phenyl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate

2-methylbutan-2-yl N-[[4-(3,4-diamino-2,6-difluorophenoxy)phenyl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate (PubChem CID 143445625) has the molecular formula C28H31F2N3O3 and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-methylbutan-2-yl N-[[4-(3,4-diamino-2,6-difluorophenoxy)phenyl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate.

Molecular Properties

• Compound Name: 2-methylbutan-2-yl N-[[4-(3,4-diamino-2,6-difluorophenoxy)phenyl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate
• PubChem CID: 143445625
• Molecular Formula: C28H31F2N3O3
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.23
• IUPAC Name: 2-methylbutan-2-yl N-[[4-(3,4-diamino-2,6-difluorophenoxy)phenyl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate
• SMILES: CCC(C)(C)OC(=O)N(Cc1ccc(Oc2c(F)cc(N)c(N)c2F)cc1)C1Cc2ccccc2C1
• InChI: InChI=1S/C28H31F2N3O3/c1-4-28(2,3)36-27(34)33(20-13-18-7-5-6-8-19(18)14-20)16-17-9-11-21(12-10-17)35-26-22(29)15-23(31)25(32)24(26)30/h5-12,15,20H,4,13-14,16,31-32H2,1-3H3
• InChIKey: HDOXHBAVJKVSOW-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 90.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl N-[[4-(3,4-diamino-2,6-difluorophenoxy)phenyl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate?

The IUPAC name of 2-methylbutan-2-yl N-[[4-(3,4-diamino-2,6-difluorophenoxy)phenyl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate (CID 143445625) is 2-methylbutan-2-yl N-[[4-(3,4-diamino-2,6-difluorophenoxy)phenyl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate.

What is the SMILES notation for 2-methylbutan-2-yl N-[[4-(3,4-diamino-2,6-difluorophenoxy)phenyl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate?

The canonical SMILES for 2-methylbutan-2-yl N-[[4-(3,4-diamino-2,6-difluorophenoxy)phenyl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate is CCC(C)(C)OC(=O)N(Cc1ccc(Oc2c(F)cc(N)c(N)c2F)cc1)C1Cc2ccccc2C1.

What is the InChIKey of 2-methylbutan-2-yl N-[[4-(3,4-diamino-2,6-difluorophenoxy)phenyl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate?

The InChIKey is HDOXHBAVJKVSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O3/c1-4-28(2,3)36-27(34)33(20-13-18-7-5-6-8-19(18)14-20)16-17-9-11-21(12-10-17)35-26-22(29)15-23(31)25(32)24(26)30/h5-12,15,20H,4,13-14,16,31-32H2,1-3H3.

What are the key properties of 2-methylbutan-2-yl N-[[4-(3,4-diamino-2,6-difluorophenoxy)phenyl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate?

2-methylbutan-2-yl N-[[4-(3,4-diamino-2,6-difluorophenoxy)phenyl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate has a molecular weight of 495.57 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylbutan-2-yl N-[[4-(3,4-diamino-2,6-difluorophenoxy)phenyl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate is sourced from PubChem (CID 143445625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).