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

C20H29N3O2 — CID 46802394

IUPAC4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CN2CCC3CCCCC3C2)cc1
InChIInChI=1S/C20H29N3O2/c1-22(2)20(25)16-7-9-18(10-8-16)21-19(24)14-23-12-11-15-5-3-4-6-17(15)13-23/h7-10,15,17H,3-6,11-14H2,1-2H3,(H,21,24)
InChIKeyRVLYOPFXUCFQSA-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.84
Rot. Bonds4

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

4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide (PubChem CID 46802394) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide
PubChem CID46802394
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CN2CCC3CCCCC3C2)cc1
InChIInChI=1S/C20H29N3O2/c1-22(2)20(25)16-7-9-18(10-8-16)21-19(24)14-23-12-11-15-5-3-4-6-17(15)13-23/h7-10,15,17H,3-6,11-14H2,1-2H3,(H,21,24)
InChIKeyRVLYOPFXUCFQSA-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide
CID 11940672
4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 11931448
N,N-dimethyl-4-[[2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]benzamide
CID 27223796
4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 8904118
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-(4-acetylphenyl)acetamide
CID 171130359
N,N-dimethyl-4-[[2-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetyl]amino]benzamide
CID 56792938
4-[[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]amino]-N,N-dimethylbenzamide;hydrochloride
CID 120775335
4-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 51170483
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 11940617
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 11940591
ethyl 1-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931262
4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 11940884

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide (CID 46802394) is 4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)CN2CCC3CCCCC3C2)cc1.
What is the InChIKey of 4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is RVLYOPFXUCFQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-22(2)20(25)16-7-9-18(10-8-16)21-19(24)14-23-12-11-15-5-3-4-6-17(15)13-23/h7-10,15,17H,3-6,11-14H2,1-2H3,(H,21,24).
What are the key properties of 4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide?
4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 343.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 46802394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).