4-[[(3R)-3,7-dimethyloct-6-enyl]-methylamino]-N-quinolin-3-ylbenzamide

C27H33N3O — CID 66815492

IUPAC4-[[(3R)-3,7-dimethyloct-6-enyl]-methylamino]-N-quinolin-3-ylbenzamide
SMILESCC(C)=CCC[C@@H](C)CCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIInChI=1S/C27H33N3O/c1-20(2)8-7-9-21(3)16-17-30(4)25-14-12-22(13-15-25)27(31)29-24-18-23-10-5-6-11-26(23)28-19-24/h5-6,8,10-15,18-19,21H,7,9,16-17H2,1-4H3,(H,29,31)/t21-/m1/s1
InChIKeyJCKOBZMMFMTVGL-OAQYLSRUSA-N
MW415.58 g/mol
LogP6.70
Rot. Bonds9

About 4-[[(3R)-3,7-dimethyloct-6-enyl]-methylamino]-N-quinolin-3-ylbenzamide

4-[[(3R)-3,7-dimethyloct-6-enyl]-methylamino]-N-quinolin-3-ylbenzamide (PubChem CID 66815492) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is 4-[[(3R)-3,7-dimethyloct-6-enyl]-methylamino]-N-quinolin-3-ylbenzamide.

Molecular Properties

Compound Name4-[[(3R)-3,7-dimethyloct-6-enyl]-methylamino]-N-quinolin-3-ylbenzamide
PubChem CID66815492
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name4-[[(3R)-3,7-dimethyloct-6-enyl]-methylamino]-N-quinolin-3-ylbenzamide
SMILESCC(C)=CCC[C@@H](C)CCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIInChI=1S/C27H33N3O/c1-20(2)8-7-9-21(3)16-17-30(4)25-14-12-22(13-15-25)27(31)29-24-18-23-10-5-6-11-26(23)28-19-24/h5-6,8,10-15,18-19,21H,7,9,16-17H2,1-4H3,(H,29,31)/t21-/m1/s1
InChIKeyJCKOBZMMFMTVGL-OAQYLSRUSA-N
XLogP6.70
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3,7-dimethyloct-6-enyl(methyl)amino]-N-quinolin-3-ylbenzamide
CID 66815493
4-[cyclopentyl(methyl)amino]-N-quinolin-3-ylbenzamide
CID 66816166
4-methyl-N-quinolin-3-ylbenzamide
CID 974969
4-bromo-N-quinolin-3-ylbenzamide
CID 3301629
4-(methoxymethyl)-N-quinolin-3-ylbenzamide
CID 18153378
4-(2-methylbutan-2-yl)-N-quinolin-3-ylbenzamide
CID 66815675
1-pentan-2-yl-N-quinolin-3-ylindole-5-carboxamide
CID 66827351
6-[benzyl(methyl)amino]-N-quinolin-3-ylpyridine-3-carboxamide
CID 10451671
3-(dipropylamino)-N-quinolin-3-ylbenzamide
CID 66815676
4-(2,6-dimethylmorpholin-4-yl)-N-quinolin-3-ylbenzamide
CID 10406295
6-(methylamino)-N-quinolin-3-ylpyridine-3-carboxamide
CID 62808644
4-(azepan-1-yl)-N-quinolin-3-ylbenzamide
CID 66815489

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3,7-dimethyloct-6-enyl]-methylamino]-N-quinolin-3-ylbenzamide?
The IUPAC name of 4-[[(3R)-3,7-dimethyloct-6-enyl]-methylamino]-N-quinolin-3-ylbenzamide (CID 66815492) is 4-[[(3R)-3,7-dimethyloct-6-enyl]-methylamino]-N-quinolin-3-ylbenzamide.
What is the SMILES notation for 4-[[(3R)-3,7-dimethyloct-6-enyl]-methylamino]-N-quinolin-3-ylbenzamide?
The canonical SMILES for 4-[[(3R)-3,7-dimethyloct-6-enyl]-methylamino]-N-quinolin-3-ylbenzamide is CC(C)=CCC[C@@H](C)CCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1.
What is the InChIKey of 4-[[(3R)-3,7-dimethyloct-6-enyl]-methylamino]-N-quinolin-3-ylbenzamide?
The InChIKey is JCKOBZMMFMTVGL-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33N3O/c1-20(2)8-7-9-21(3)16-17-30(4)25-14-12-22(13-15-25)27(31)29-24-18-23-10-5-6-11-26(23)28-19-24/h5-6,8,10-15,18-19,21H,7,9,16-17H2,1-4H3,(H,29,31)/t21-/m1/s1.
What are the key properties of 4-[[(3R)-3,7-dimethyloct-6-enyl]-methylamino]-N-quinolin-3-ylbenzamide?
4-[[(3R)-3,7-dimethyloct-6-enyl]-methylamino]-N-quinolin-3-ylbenzamide has a molecular weight of 415.58 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3,7-dimethyloct-6-enyl]-methylamino]-N-quinolin-3-ylbenzamide is sourced from PubChem (CID 66815492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).