N-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide

C20H23BrN2O — CID 118940228

IUPACN-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(CN2CCc3cc(Br)ccc3C2)cc1
InChIInChI=1S/C20H23BrN2O/c1-14(22-15(2)24)17-5-3-16(4-6-17)12-23-10-9-18-11-20(21)8-7-19(18)13-23/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,22,24)
InChIKeyVAVRQBHWFKIFBZ-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.20
Rot. Bonds4

About N-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide

N-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide (PubChem CID 118940228) has the molecular formula C20H23BrN2O and a molecular weight of 387.32 g/mol. Its IUPAC name is N-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
PubChem CID118940228
Molecular FormulaC20H23BrN2O
Molecular Weight387.32 g/mol
Exact Mass386.10
IUPAC NameN-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(CN2CCc3cc(Br)ccc3C2)cc1
InChIInChI=1S/C20H23BrN2O/c1-14(22-15(2)24)17-5-3-16(4-6-17)12-23-10-9-18-11-20(21)8-7-19(18)13-23/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,22,24)
InChIKeyVAVRQBHWFKIFBZ-UHFFFAOYSA-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

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Related Compounds

1-(4-bromophenyl)-1,4-dihydro-3(2H)-isoquinolinone
CID 2818273
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-[(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-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940421
2-[(4-bromophenyl)methyl-methylamino]-N-(1-phenylethyl)acetamide
CID 4876507
N-(1-benzyl-4-piperidinyl)-3-(3-bromophenyl)acrylamide
CID 5798633
3-(4-bromophenyl)-N-[1-(4-ethylphenyl)ethyl]acrylamide
CID 6021102
1-(7-Bromo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 16750376
N-[(4-Bromophenyl)methyl]-3-oxo-2-propyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 53147587
(E)-N-[2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734357

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide (CID 118940228) is N-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(CN2CCc3cc(Br)ccc3C2)cc1.
What is the InChIKey of N-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The InChIKey is VAVRQBHWFKIFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O/c1-14(22-15(2)24)17-5-3-16(4-6-17)12-23-10-9-18-11-20(21)8-7-19(18)13-23/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,22,24).
What are the key properties of N-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
N-[1-[4-[(6-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-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 118940228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).