N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide

C20H23BrN2O — CID 118940421

IUPACN-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(CN2CCc3c(Br)cccc3C2)cc1
InChIInChI=1S/C20H23BrN2O/c1-14(22-15(2)24)17-8-6-16(7-9-17)12-23-11-10-19-18(13-23)4-3-5-20(19)21/h3-9,14H,10-13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyRVUNWDNIHZOBLF-AWEZNQCLSA-N
MW387.32 g/mol
LogP4.20
Rot. Bonds4

About N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide

N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide (PubChem CID 118940421) has the molecular formula C20H23BrN2O and a molecular weight of 387.32 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
PubChem CID118940421
Molecular FormulaC20H23BrN2O
Molecular Weight387.32 g/mol
Exact Mass386.10
IUPAC NameN-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(CN2CCc3c(Br)cccc3C2)cc1
InChIInChI=1S/C20H23BrN2O/c1-14(22-15(2)24)17-8-6-16(7-9-17)12-23-11-10-19-18(13-23)4-3-5-20(19)21/h3-9,14H,10-13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyRVUNWDNIHZOBLF-AWEZNQCLSA-N
XLogP4.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide with MolForge

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-3-(4-phenylpiperidin-1-yl)propanamide
CID 57397726
3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
CID 146025781
N-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940228
N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]cyclopropanecarboxamide
CID 118940327
N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]propanamide
CID 118940328
N-(1-benzyl-4-piperidinyl)-3-(3-bromophenyl)acrylamide
CID 5798633
1-[(1-bromonaphthalen-2-yl)methyl]-N-ethyl-3-methylpiperidine-3-carboxamide
CID 49789703
2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 45878697
2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide
CID 84599911
5-Bromo-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 168287417
(E)-N-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734358
1-(3-bromophenyl)-1,4-dihydro-3(2H)-isoquinolinone
CID 2867097

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide (CID 118940421) is N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(CN2CCc3c(Br)cccc3C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The InChIKey is RVUNWDNIHZOBLF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23BrN2O/c1-14(22-15(2)24)17-8-6-16(7-9-17)12-23-11-10-19-18(13-23)4-3-5-20(19)21/h3-9,14H,10-13H2,1-2H3,(H,22,24)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide has a molecular weight of 387.32 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 118940421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).