3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide

C25H31N3O — CID 53236891

IUPAC3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide
SMILESCc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCCC(C)(C)C)cc2c1
InChIInChI=1S/C25H31N3O/c1-17-7-5-6-8-21(17)18-9-11-22-20(15-18)16-19(24(26)28-22)10-12-23(29)27-14-13-25(2,3)4/h5-9,11,15-16H,10,12-14H2,1-4H3,(H2,26,28)(H,27,29)
InChIKeyXKCSLMBNFSFIEK-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.28
Rot. Bonds6

About 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide

3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide (PubChem CID 53236891) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide.

Molecular Properties

Compound Name3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide
PubChem CID53236891
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide
SMILESCc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCCC(C)(C)C)cc2c1
InChIInChI=1S/C25H31N3O/c1-17-7-5-6-8-21(17)18-9-11-22-20(15-18)16-19(24(26)28-22)10-12-23(29)27-14-13-25(2,3)4/h5-9,11,15-16H,10,12-14H2,1-4H3,(H2,26,28)(H,27,29)
InChIKeyXKCSLMBNFSFIEK-UHFFFAOYSA-N
XLogP5.28
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide?
The IUPAC name of 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide (CID 53236891) is 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide.
What is the SMILES notation for 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide?
The canonical SMILES for 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide is Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCCC(C)(C)C)cc2c1.
What is the InChIKey of 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide?
The InChIKey is XKCSLMBNFSFIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-17-7-5-6-8-21(17)18-9-11-22-20(15-18)16-19(24(26)28-22)10-12-23(29)27-14-13-25(2,3)4/h5-9,11,15-16H,10,12-14H2,1-4H3,(H2,26,28)(H,27,29).
What are the key properties of 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide?
3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide has a molecular weight of 389.54 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide is sourced from PubChem (CID 53236891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).