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

C20H30F2N4O6 — CID 69448240

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

[3-amino-1-[[1-[2,2-diethoxyethyl(methyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 69448240) has the molecular formula C20H30F2N4O6 and a molecular weight of 460.48 g/mol. Its IUPAC name is [3-amino-1-[[1-[2,2-diethoxyethyl(methyl)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(methyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 69448240
• Molecular Formula: C20H30F2N4O6
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.21
• IUPAC Name: [3-amino-1-[[1-[2,2-diethoxyethyl(methyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
• SMILES: CCOC(CN(C)C(=O)C(Cc1ccc(F)c(F)c1)NC(=O)C(CN)NC(=O)O)OCC
• InChI: InChI=1S/C20H30F2N4O6/c1-4-31-17(32-5-2)11-26(3)19(28)15(9-12-6-7-13(21)14(22)8-12)24-18(27)16(10-23)25-20(29)30/h6-8,15-17,25H,4-5,9-11,23H2,1-3H3,(H,24,27)(H,29,30)
• InChIKey: DZYNTFDKHTXGGS-UHFFFAOYSA-N
• XLogP: 0.44
• TPSA: 143.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	0.44
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(methyl)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(methyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (CID 69448240) is [3-amino-1-[[1-[2,2-diethoxyethyl(methyl)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(methyl)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(methyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is CCOC(CN(C)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(methyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is DZYNTFDKHTXGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O6/c1-4-31-17(32-5-2)11-26(3)19(28)15(9-12-6-7-13(21)14(22)8-12)24-18(27)16(10-23)25-20(29)30/h6-8,15-17,25H,4-5,9-11,23H2,1-3H3,(H,24,27)(H,29,30).

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

[3-amino-1-[[1-[2,2-diethoxyethyl(methyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 460.48 g/mol, XLogP of 0.44, 13 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(methyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 69448240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).