2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C22H26N2O2 — CID 27082850

IUPAC2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc(CN(CC(=O)N2CCc3ccccc3C2)C2CC2)cc1
InChIInChI=1S/C22H26N2O2/c1-26-21-10-6-17(7-11-21)14-24(20-8-9-20)16-22(25)23-13-12-18-4-2-3-5-19(18)15-23/h2-7,10-11,20H,8-9,12-16H2,1H3
InChIKeyOSBRRAOSXMTIQT-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.24
Rot. Bonds6

About 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 27082850) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID27082850
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc(CN(CC(=O)N2CCc3ccccc3C2)C2CC2)cc1
InChIInChI=1S/C22H26N2O2/c1-26-21-10-6-17(7-11-21)14-24(20-8-9-20)16-22(25)23-13-12-18-4-2-3-5-19(18)15-23/h2-7,10-11,20H,8-9,12-16H2,1H3
InChIKeyOSBRRAOSXMTIQT-UHFFFAOYSA-N
XLogP3.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone
CID 35030324
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(2,3-dihydroindol-1-yl)ethanone
CID 8770055
2-[cyclopentyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide
CID 56813195
4-[[cyclopropyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]methyl]benzamide
CID 46567938
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108948070
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271384
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone
CID 78826539
2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108998886
[5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3665468
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846862
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 34712894

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 27082850) is 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1ccc(CN(CC(=O)N2CCc3ccccc3C2)C2CC2)cc1.
What is the InChIKey of 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is OSBRRAOSXMTIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-26-21-10-6-17(7-11-21)14-24(20-8-9-20)16-22(25)23-13-12-18-4-2-3-5-19(18)15-23/h2-7,10-11,20H,8-9,12-16H2,1H3.
What are the key properties of 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 350.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 27082850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).