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

C24H31N3O3 — CID 95586206

IUPAC2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide
SMILESCC(C)[C@@H](CNC(=O)COc1ccc(CC(N)=O)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H31N3O3/c1-17(2)22(27-12-11-19-5-3-4-6-20(19)15-27)14-26-24(29)16-30-21-9-7-18(8-10-21)13-23(25)28/h3-10,17,22H,11-16H2,1-2H3,(H2,25,28)(H,26,29)/t22-/m1/s1
InChIKeyMWYUBTOJYMCNGC-JOCHJYFZSA-N
MW409.53 g/mol
LogP2.29
Rot. Bonds9

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

2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide (PubChem CID 95586206) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide
PubChem CID95586206
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide
SMILESCC(C)[C@@H](CNC(=O)COc1ccc(CC(N)=O)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H31N3O3/c1-17(2)22(27-12-11-19-5-3-4-6-20(19)15-27)14-26-24(29)16-30-21-9-7-18(8-10-21)13-23(25)28/h3-10,17,22H,11-16H2,1-2H3,(H2,25,28)(H,26,29)/t22-/m1/s1
InChIKeyMWYUBTOJYMCNGC-JOCHJYFZSA-N
XLogP2.29
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide with MolForge

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Related Compounds

4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide
CID 95234085
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-[4-(3-oxobutyl)phenoxy]acetamide
CID 95018212
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-naphthalen-2-yloxyacetamide
CID 32924567
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(4-methylphenoxy)acetamide
CID 110403144
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide
CID 27505878
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea
CID 110403233
1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide
CID 33413147
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
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111067134

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide?
The IUPAC name of 2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide (CID 95586206) is 2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide?
The canonical SMILES for 2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide is CC(C)[C@@H](CNC(=O)COc1ccc(CC(N)=O)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide?
The InChIKey is MWYUBTOJYMCNGC-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17(2)22(27-12-11-19-5-3-4-6-20(19)15-27)14-26-24(29)16-30-21-9-7-18(8-10-21)13-23(25)28/h3-10,17,22H,11-16H2,1-2H3,(H2,25,28)(H,26,29)/t22-/m1/s1.
What are the key properties of 2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide?
2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide has a molecular weight of 409.53 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide is sourced from PubChem (CID 95586206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).