N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide

C24H30N2O3 — CID 95018212

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
SMILESCC(=O)CCc1ccc(OCC(=O)NC[C@H](C)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H30N2O3/c1-18(26-14-13-21-5-3-4-6-22(21)16-26)15-25-24(28)17-29-23-11-9-20(10-12-23)8-7-19(2)27/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyXCMYMHDFAZPPKO-SFHVURJKSA-N
MW394.52 g/mol
LogP3.15
Rot. Bonds9

About N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide (PubChem CID 95018212) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
PubChem CID95018212
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
SMILESCC(=O)CCc1ccc(OCC(=O)NC[C@H](C)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H30N2O3/c1-18(26-14-13-21-5-3-4-6-22(21)16-26)15-25-24(28)17-29-23-11-9-20(10-12-23)8-7-19(2)27/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyXCMYMHDFAZPPKO-SFHVURJKSA-N
XLogP3.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide
CID 95586206
4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide
CID 95234085
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide
CID 60506646
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide
CID 94054122
N-[3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]amino]-3-oxopropyl]-3-methylbutanamide
CID 96508429
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2-methoxyethylamino)acetamide
CID 119868155
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide (CID 95018212) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide is CC(=O)CCc1ccc(OCC(=O)NC[C@H](C)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide?
The InChIKey is XCMYMHDFAZPPKO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-18(26-14-13-21-5-3-4-6-22(21)16-26)15-25-24(28)17-29-23-11-9-20(10-12-23)8-7-19(2)27/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H,25,28)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide has a molecular weight of 394.52 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide is sourced from PubChem (CID 95018212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).