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

C21H25BrN2O — CID 118940328

IUPACN-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]propanamide
SMILESCCC(=O)N[C@@H](C)c1ccc(CN2CCc3c(Br)cccc3C2)cc1
InChIInChI=1S/C21H25BrN2O/c1-3-21(25)23-15(2)17-9-7-16(8-10-17)13-24-12-11-19-18(14-24)5-4-6-20(19)22/h4-10,15H,3,11-14H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyUMFLBFPVWJXLKD-HNNXBMFYSA-N
MW401.35 g/mol
LogP4.59
Rot. Bonds5

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

N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]propanamide (PubChem CID 118940328) has the molecular formula C21H25BrN2O and a molecular weight of 401.35 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]propanamide
PubChem CID118940328
Molecular FormulaC21H25BrN2O
Molecular Weight401.35 g/mol
Exact Mass400.12
IUPAC NameN-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]propanamide
SMILESCCC(=O)N[C@@H](C)c1ccc(CN2CCc3c(Br)cccc3C2)cc1
InChIInChI=1S/C21H25BrN2O/c1-3-21(25)23-15(2)17-9-7-16(8-10-17)13-24-12-11-19-18(14-24)5-4-6-20(19)22/h4-10,15H,3,11-14H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyUMFLBFPVWJXLKD-HNNXBMFYSA-N
XLogP4.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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]propanamide?
The IUPAC name of N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]propanamide (CID 118940328) is N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]propanamide.
What is the SMILES notation for N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]propanamide?
The canonical SMILES for N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]propanamide is CCC(=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]propanamide?
The InChIKey is UMFLBFPVWJXLKD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25BrN2O/c1-3-21(25)23-15(2)17-9-7-16(8-10-17)13-24-12-11-19-18(14-24)5-4-6-20(19)22/h4-10,15H,3,11-14H2,1-2H3,(H,23,25)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]propanamide?
N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]propanamide has a molecular weight of 401.35 g/mol, XLogP of 4.59, 5 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]propanamide is sourced from PubChem (CID 118940328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).