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

C22H28N2O2 — CID 118940243

IUPACN-[1-[4-[(5-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
SMILESCCOc1cccc2c1CCN(Cc1ccc(C(C)NC(C)=O)cc1)C2
InChIInChI=1S/C22H28N2O2/c1-4-26-22-7-5-6-20-15-24(13-12-21(20)22)14-18-8-10-19(11-9-18)16(2)23-17(3)25/h5-11,16H,4,12-15H2,1-3H3,(H,23,25)
InChIKeyCGMZPBWEEAOLQC-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.84
Rot. Bonds6

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

N-[1-[4-[(5-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide (PubChem CID 118940243) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[1-[4-[(5-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[(5-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
PubChem CID118940243
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC NameN-[1-[4-[(5-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
SMILESCCOc1cccc2c1CCN(Cc1ccc(C(C)NC(C)=O)cc1)C2
InChIInChI=1S/C22H28N2O2/c1-4-26-22-7-5-6-20-15-24(13-12-21(20)22)14-18-8-10-19(11-9-18)16(2)23-17(3)25/h5-11,16H,4,12-15H2,1-3H3,(H,23,25)
InChIKeyCGMZPBWEEAOLQC-UHFFFAOYSA-N
XLogP3.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-5-(4-(1-piperidinyl)butoxy)-1(2H)-isoquinolinone
CID 9948349
1-(2-(2-Ethoxyphenyl)-1-phenylethyl)piperazine
CID 11289879
1-(1-Phenyl-2-(2-propoxyphenyl)ethyl)piperazine
CID 44414723
N-[2-(3H-Benzo[f]chromen-10-yl)-ethyl]-acetamide
CID 15340632
N-[2-(2,3-Dihydro-1H-benzo[f]chromen-10-yl)-ethyl]-acetamide
CID 15340633
N-ethyl-3-(4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yloxy)propan-1-amine
CID 44430359
Soquinolol
CID 68811
(R)-1-(2-(2-ethoxyphenyl)-1-phenylethyl)piperazine hydrochloride
CID 16043230
1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride
CID 57400914
1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-o-tolyloxy-ethanone
CID 801549
N-(1-methyl(4-piperidyl))-2-[5-methyl-2-(methylethyl)phenoxy]acetamide
CID 2971269
2-(4-cyclohexylpiperazin-1-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 51003046

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(5-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[(5-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide (CID 118940243) is N-[1-[4-[(5-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[(5-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[(5-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide is CCOc1cccc2c1CCN(Cc1ccc(C(C)NC(C)=O)cc1)C2.
What is the InChIKey of N-[1-[4-[(5-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The InChIKey is CGMZPBWEEAOLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-4-26-22-7-5-6-20-15-24(13-12-21(20)22)14-18-8-10-19(11-9-18)16(2)23-17(3)25/h5-11,16H,4,12-15H2,1-3H3,(H,23,25).
What are the key properties of N-[1-[4-[(5-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
N-[1-[4-[(5-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide has a molecular weight of 352.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(5-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 118940243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).