3-[2-(tert-butylamino)-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)butanamide

C31H41N3O — CID 71138616

IUPAC3-[2-(tert-butylamino)-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)butanamide
SMILESCc1ccccc1-c1ccc2nc(NC(C)(C)C)c(C(C)CC(=O)NCC3CCCCC3)cc2c1
InChIInChI=1S/C31H41N3O/c1-21-11-9-10-14-26(21)24-15-16-28-25(18-24)19-27(30(33-28)34-31(3,4)5)22(2)17-29(35)32-20-23-12-7-6-8-13-23/h9-11,14-16,18-19,22-23H,6-8,12-13,17,20H2,1-5H3,(H,32,35)(H,33,34)
InChIKeyZMFWNRQYUQPTOH-UHFFFAOYSA-N
MW471.69 g/mol
LogP7.61
Rot. Bonds7

About 3-[2-(tert-butylamino)-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)butanamide

3-[2-(tert-butylamino)-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)butanamide (PubChem CID 71138616) has the molecular formula C31H41N3O and a molecular weight of 471.69 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)butanamide.

Molecular Properties

Compound Name3-[2-(tert-butylamino)-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)butanamide
PubChem CID71138616
Molecular FormulaC31H41N3O
Molecular Weight471.69 g/mol
Exact Mass471.32
IUPAC Name3-[2-(tert-butylamino)-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)butanamide
SMILESCc1ccccc1-c1ccc2nc(NC(C)(C)C)c(C(C)CC(=O)NCC3CCCCC3)cc2c1
InChIInChI=1S/C31H41N3O/c1-21-11-9-10-14-26(21)24-15-16-28-25(18-24)19-27(30(33-28)34-31(3,4)5)22(2)17-29(35)32-20-23-12-7-6-8-13-23/h9-11,14-16,18-19,22-23H,6-8,12-13,17,20H2,1-5H3,(H,32,35)(H,33,34)
InChIKeyZMFWNRQYUQPTOH-UHFFFAOYSA-N
XLogP7.61
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)butanamide?
The IUPAC name of 3-[2-(tert-butylamino)-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)butanamide (CID 71138616) is 3-[2-(tert-butylamino)-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)butanamide.
What is the SMILES notation for 3-[2-(tert-butylamino)-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)butanamide?
The canonical SMILES for 3-[2-(tert-butylamino)-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)butanamide is Cc1ccccc1-c1ccc2nc(NC(C)(C)C)c(C(C)CC(=O)NCC3CCCCC3)cc2c1.
What is the InChIKey of 3-[2-(tert-butylamino)-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)butanamide?
The InChIKey is ZMFWNRQYUQPTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O/c1-21-11-9-10-14-26(21)24-15-16-28-25(18-24)19-27(30(33-28)34-31(3,4)5)22(2)17-29(35)32-20-23-12-7-6-8-13-23/h9-11,14-16,18-19,22-23H,6-8,12-13,17,20H2,1-5H3,(H,32,35)(H,33,34).
What are the key properties of 3-[2-(tert-butylamino)-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)butanamide?
3-[2-(tert-butylamino)-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)butanamide has a molecular weight of 471.69 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)butanamide is sourced from PubChem (CID 71138616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).