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

C26H31N3O — CID 53465849

IUPAC3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)propanamide
SMILESCc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCC3CCCCC3)cc2c1
InChIInChI=1S/C26H31N3O/c1-18-7-5-6-10-23(18)20-11-13-24-22(15-20)16-21(26(27)29-24)12-14-25(30)28-17-19-8-3-2-4-9-19/h5-7,10-11,13,15-16,19H,2-4,8-9,12,14,17H2,1H3,(H2,27,29)(H,28,30)
InChIKeyWHCBVAPBSFXPHD-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.42
Rot. Bonds6

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

3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)propanamide (PubChem CID 53465849) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)propanamide.

Molecular Properties

Compound Name3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)propanamide
PubChem CID53465849
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)propanamide
SMILESCc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCC3CCCCC3)cc2c1
InChIInChI=1S/C26H31N3O/c1-18-7-5-6-10-23(18)20-11-13-24-22(15-20)16-21(26(27)29-24)12-14-25(30)28-17-19-8-3-2-4-9-19/h5-7,10-11,13,15-16,19H,2-4,8-9,12,14,17H2,1H3,(H2,27,29)(H,28,30)
InChIKeyWHCBVAPBSFXPHD-UHFFFAOYSA-N
XLogP5.42
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.42
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-(cyclohexylmethyl)propanamide?
The IUPAC name of 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)propanamide (CID 53465849) is 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)propanamide.
What is the SMILES notation for 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)propanamide?
The canonical SMILES for 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)propanamide is Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCC3CCCCC3)cc2c1.
What is the InChIKey of 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)propanamide?
The InChIKey is WHCBVAPBSFXPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-18-7-5-6-10-23(18)20-11-13-24-22(15-20)16-21(26(27)29-24)12-14-25(30)28-17-19-8-3-2-4-9-19/h5-7,10-11,13,15-16,19H,2-4,8-9,12,14,17H2,1H3,(H2,27,29)(H,28,30).
What are the key properties of 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)propanamide?
3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)propanamide has a molecular weight of 401.55 g/mol, XLogP of 5.42, 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-(cyclohexylmethyl)propanamide is sourced from PubChem (CID 53465849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).