3,3-dimethylbutan-1-ol;ethane;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]propanamide;3-methylbutanamide

C33H57N5O5 — CID 163291857

About 3,3-dimethylbutan-1-ol;ethane;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]propanamide;3-methylbutanamide

3,3-dimethylbutan-1-ol;ethane;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]propanamide;3-methylbutanamide (PubChem CID 163291857) has the molecular formula C33H57N5O5 and a molecular weight of 603.85 g/mol. Its IUPAC name is 3,3-dimethylbutan-1-ol;ethane;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]propanamide;3-methylbutanamide.

Molecular Properties

• Compound Name: 3,3-dimethylbutan-1-ol;ethane;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]propanamide;3-methylbutanamide
• PubChem CID: 163291857
• Molecular Formula: C33H57N5O5
• Molecular Weight: 603.85 g/mol
• Exact Mass: 603.44
• IUPAC Name: 3,3-dimethylbutan-1-ol;ethane;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]propanamide;3-methylbutanamide
• SMILES: CC.CC(C)(C)CCO.CC(C)CC(N)=O.CCOCc1nc2c(NC(=O)CC)nc3ccccc3c2n1CC(C)(C)O
• InChI: InChI=1S/C20H26N4O3.C6H14O.C5H11NO.C2H6/c1-5-16(25)23-19-17-18(13-9-7-8-10-14(13)21-19)24(12-20(3,4)26)15(22-17)11-27-6-2;1-6(2,3)4-5-7;1-4(2)3-5(6)7;1-2/h7-10,26H,5-6,11-12H2,1-4H3,(H,21,23,25);7H,4-5H2,1-3H3;4H,3H2,1-2H3,(H2,6,7);1-2H3
• InChIKey: CRIYWGIIEAZBLA-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 152.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.85
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-1-ol;ethane;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]propanamide;3-methylbutanamide?

The IUPAC name of 3,3-dimethylbutan-1-ol;ethane;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]propanamide;3-methylbutanamide (CID 163291857) is 3,3-dimethylbutan-1-ol;ethane;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]propanamide;3-methylbutanamide.

What is the SMILES notation for 3,3-dimethylbutan-1-ol;ethane;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]propanamide;3-methylbutanamide?

The canonical SMILES for 3,3-dimethylbutan-1-ol;ethane;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]propanamide;3-methylbutanamide is CC.CC(C)(C)CCO.CC(C)CC(N)=O.CCOCc1nc2c(NC(=O)CC)nc3ccccc3c2n1CC(C)(C)O.

What is the InChIKey of 3,3-dimethylbutan-1-ol;ethane;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]propanamide;3-methylbutanamide?

The InChIKey is CRIYWGIIEAZBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.C6H14O.C5H11NO.C2H6/c1-5-16(25)23-19-17-18(13-9-7-8-10-14(13)21-19)24(12-20(3,4)26)15(22-17)11-27-6-2;1-6(2,3)4-5-7;1-4(2)3-5(6)7;1-2/h7-10,26H,5-6,11-12H2,1-4H3,(H,21,23,25);7H,4-5H2,1-3H3;4H,3H2,1-2H3,(H2,6,7);1-2H3.

What are the key properties of 3,3-dimethylbutan-1-ol;ethane;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]propanamide;3-methylbutanamide?

3,3-dimethylbutan-1-ol;ethane;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]propanamide;3-methylbutanamide has a molecular weight of 603.85 g/mol, XLogP of 6.20, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethylbutan-1-ol;ethane;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]propanamide;3-methylbutanamide is sourced from PubChem (CID 163291857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).