2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate

C31H40N6O3 — CID 140918542

About 2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate

2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate (PubChem CID 140918542) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
• PubChem CID: 140918542
• Molecular Formula: C31H40N6O3
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.32
• IUPAC Name: 2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)OCCNC(=O)C(C)(C)CC)cc1
• InChI: InChI=1S/C31H40N6O3/c1-5-7-12-25-36-26-27(23-10-8-9-11-24(23)35-28(26)32)37(25)20-22-15-13-21(14-16-22)19-34-30(39)40-18-17-33-29(38)31(3,4)6-2/h8-11,13-16H,5-7,12,17-20H2,1-4H3,(H2,32,35)(H,33,38)(H,34,39)
• InChIKey: QGTAHKBZZOIZHU-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate?

The IUPAC name of 2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate (CID 140918542) is 2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate.

What is the SMILES notation for 2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate?

The canonical SMILES for 2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)OCCNC(=O)C(C)(C)CC)cc1.

What is the InChIKey of 2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate?

The InChIKey is QGTAHKBZZOIZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-5-7-12-25-36-26-27(23-10-8-9-11-24(23)35-28(26)32)37(25)20-22-15-13-21(14-16-22)19-34-30(39)40-18-17-33-29(38)31(3,4)6-2/h8-11,13-16H,5-7,12,17-20H2,1-4H3,(H2,32,35)(H,33,38)(H,34,39).

What are the key properties of 2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate?

2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate has a molecular weight of 544.70 g/mol, XLogP of 5.34, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 140918542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).