4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide

C20H29N3O2 — CID 11931448

IUPAC4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CN2CCC[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C20H29N3O2/c1-22(2)20(25)16-9-11-17(12-10-16)21-19(24)14-23-13-5-7-15-6-3-4-8-18(15)23/h9-12,15,18H,3-8,13-14H2,1-2H3,(H,21,24)/t15-,18+/m1/s1
InChIKeyPPDXROXTYGCQNV-QAPCUYQASA-N
MW343.47 g/mol
LogP2.98
Rot. Bonds4

About 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide

4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide (PubChem CID 11931448) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide
PubChem CID11931448
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CN2CCC[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C20H29N3O2/c1-22(2)20(25)16-9-11-17(12-10-16)21-19(24)14-23-13-5-7-15-6-3-4-8-18(15)23/h9-12,15,18H,3-8,13-14H2,1-2H3,(H,21,24)/t15-,18+/m1/s1
InChIKeyPPDXROXTYGCQNV-QAPCUYQASA-N
XLogP2.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide with MolForge

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 73144060
4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 46802394
N,N-dimethyl-4-[[2-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetyl]amino]benzamide
CID 56792938
N,N-dimethyl-4-[[2-(2-naphthalen-1-ylpyrrolidin-1-yl)acetyl]amino]benzamide
CID 47543700
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 11931064
4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 8904118
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 11931060
N,N-dimethyl-4-[[2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]benzamide
CID 27223796
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 11930988
N,N'-bis[4-(dimethylcarbamoyl)phenyl]propanediamide
CID 17368155
dimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 11931078
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 11930966

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide (CID 11931448) is 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)CN2CCC[C@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is PPDXROXTYGCQNV-QAPCUYQASA-N. The full InChI is InChI=1S/C20H29N3O2/c1-22(2)20(25)16-9-11-17(12-10-16)21-19(24)14-23-13-5-7-15-6-3-4-8-18(15)23/h9-12,15,18H,3-8,13-14H2,1-2H3,(H,21,24)/t15-,18+/m1/s1.
What are the key properties of 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide?
4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 343.47 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 11931448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).