4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide

C23H29N3O3 — CID 95234085

IUPAC4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide
SMILESCC(C)[C@@H](CNC(=O)COc1ccc(C(N)=O)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C23H29N3O3/c1-16(2)21(26-12-11-17-5-3-4-6-19(17)14-26)13-25-22(27)15-29-20-9-7-18(8-10-20)23(24)28/h3-10,16,21H,11-15H2,1-2H3,(H2,24,28)(H,25,27)/t21-/m1/s1
InChIKeyGHNIWUJRUNTGCZ-OAQYLSRUSA-N
MW395.50 g/mol
LogP2.36
Rot. Bonds8

About 4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide

4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide (PubChem CID 95234085) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide.

Molecular Properties

Compound Name4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide
PubChem CID95234085
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide
SMILESCC(C)[C@@H](CNC(=O)COc1ccc(C(N)=O)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C23H29N3O3/c1-16(2)21(26-12-11-17-5-3-4-6-19(17)14-26)13-25-22(27)15-29-20-9-7-18(8-10-20)23(24)28/h3-10,16,21H,11-15H2,1-2H3,(H2,24,28)(H,25,27)/t21-/m1/s1
InChIKeyGHNIWUJRUNTGCZ-OAQYLSRUSA-N
XLogP2.36
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide
CID 95586206
2-(4-acetyl-2-methoxyphenoxy)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]acetamide
CID 32841309
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(4-methoxyphenoxy)acetamide
CID 32923763
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-naphthalen-2-yloxyacetamide
CID 32924567
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 95018212
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea
CID 110403233
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(4-methylphenoxy)acetamide
CID 110403144
1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide
CID 33413147
4-[2-[2-(methylamino)propylamino]-2-oxoethoxy]benzamide
CID 120826819
2-(4-chlorophenoxy)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]acetamide
CID 30717501
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide
CID 43956255
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide
CID 27505878

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide?
The IUPAC name of 4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide (CID 95234085) is 4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide.
What is the SMILES notation for 4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide?
The canonical SMILES for 4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide is CC(C)[C@@H](CNC(=O)COc1ccc(C(N)=O)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide?
The InChIKey is GHNIWUJRUNTGCZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-16(2)21(26-12-11-17-5-3-4-6-19(17)14-26)13-25-22(27)15-29-20-9-7-18(8-10-20)23(24)28/h3-10,16,21H,11-15H2,1-2H3,(H2,24,28)(H,25,27)/t21-/m1/s1.
What are the key properties of 4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide?
4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide has a molecular weight of 395.50 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide is sourced from PubChem (CID 95234085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).