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

C24H28F2N2O2 — CID 118940233

IUPACN-[1-[4-[[5-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(CN2CCc3c(cccc3OCC3CC3(F)F)C2)cc1
InChIInChI=1S/C24H28F2N2O2/c1-16(27-17(2)29)19-8-6-18(7-9-19)13-28-11-10-22-20(14-28)4-3-5-23(22)30-15-21-12-24(21,25)26/h3-9,16,21H,10-15H2,1-2H3,(H,27,29)
InChIKeyOARGRHIXKCJBHZ-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.48
Rot. Bonds7

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

N-[1-[4-[[5-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (PubChem CID 118940233) has the molecular formula C24H28F2N2O2 and a molecular weight of 414.50 g/mol. Its IUPAC name is N-[1-[4-[[5-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[5-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
PubChem CID118940233
Molecular FormulaC24H28F2N2O2
Molecular Weight414.50 g/mol
Exact Mass414.21
IUPAC NameN-[1-[4-[[5-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(CN2CCc3c(cccc3OCC3CC3(F)F)C2)cc1
InChIInChI=1S/C24H28F2N2O2/c1-16(27-17(2)29)19-8-6-18(7-9-19)13-28-11-10-22-20(14-28)4-3-5-23(22)30-15-21-12-24(21,25)26/h3-9,16,21H,10-15H2,1-2H3,(H,27,29)
InChIKeyOARGRHIXKCJBHZ-UHFFFAOYSA-N
XLogP4.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-ethyl-3-(4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yloxy)propan-1-amine
CID 44430359
1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride
CID 57400914
N-(3-(4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yloxy)propyl)cyclopropanamine
CID 44430363
1-(1-cyclohexyl-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396429
(2R)-N-cyclopropyl-N-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]morpholine-2-carboxamide
CID 59494191
2-[[2-(3,5-Difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 137403050
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 118721373
trans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 127035951
(E)-N-(3,4-dihydro-2H-chromen-7-ylmethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 137637098
1-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(2,5-dimethylphenoxy)ethanone
CID 1532848
trans-N-(4-{2-[4-(2,3-Dihydro-benzofuran-4-yl)-piperidin-1-yl]-ethyl}-cyclohexyl)-2,2,2-trifluoro-acetamide
CID 57384928
2,2-Difluoro-cyclopropanecarboxylic acid trans-(4-{2-[4-(2,3-dihydro-benzofuran-4-yl)-piperidin-1-yl]-ethyl}-cyclohexyl)-amide
CID 57385672

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[5-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[[5-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (CID 118940233) is N-[1-[4-[[5-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[[5-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[[5-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(CN2CCc3c(cccc3OCC3CC3(F)F)C2)cc1.
What is the InChIKey of N-[1-[4-[[5-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The InChIKey is OARGRHIXKCJBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O2/c1-16(27-17(2)29)19-8-6-18(7-9-19)13-28-11-10-22-20(14-28)4-3-5-23(22)30-15-21-12-24(21,25)26/h3-9,16,21H,10-15H2,1-2H3,(H,27,29).
What are the key properties of N-[1-[4-[[5-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
N-[1-[4-[[5-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide has a molecular weight of 414.50 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[5-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 118940233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).