[3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

C21H32F2N4O6 — CID 69452571

About [3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

[3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 69452571) has the molecular formula C21H32F2N4O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is [3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 69452571
• Molecular Formula: C21H32F2N4O6
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.23
• IUPAC Name: [3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
• SMILES: CCOC(CN(CC)C(=O)C(Cc1ccc(F)c(F)c1)NC(=O)C(CN)NC(=O)O)OCC
• InChI: InChI=1S/C21H32F2N4O6/c1-4-27(12-18(32-5-2)33-6-3)20(29)16(10-13-7-8-14(22)15(23)9-13)25-19(28)17(11-24)26-21(30)31/h7-9,16-18,26H,4-6,10-12,24H2,1-3H3,(H,25,28)(H,30,31)
• InChIKey: QSBIMQKJPJWJRR-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 143.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (CID 69452571) is [3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is CCOC(CN(CC)C(=O)C(Cc1ccc(F)c(F)c1)NC(=O)C(CN)NC(=O)O)OCC.

What is the InChIKey of [3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is QSBIMQKJPJWJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N4O6/c1-4-27(12-18(32-5-2)33-6-3)20(29)16(10-13-7-8-14(22)15(23)9-13)25-19(28)17(11-24)26-21(30)31/h7-9,16-18,26H,4-6,10-12,24H2,1-3H3,(H,25,28)(H,30,31).

What are the key properties of [3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

[3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 474.51 g/mol, XLogP of 0.83, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 69452571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).