2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C17H26N2O3 — CID 108993364

IUPAC2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCC(C)NCC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C17H26N2O3/c1-5-12(2)18-10-17(20)19-7-6-13-8-15(21-3)16(22-4)9-14(13)11-19/h8-9,12,18H,5-7,10-11H2,1-4H3
InChIKeyCRHCOKYFNBWWPX-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.98
Rot. Bonds6

About 2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 108993364) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID108993364
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCC(C)NCC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C17H26N2O3/c1-5-12(2)18-10-17(20)19-7-6-13-8-15(21-3)16(22-4)9-14(13)11-19/h8-9,12,18H,5-7,10-11H2,1-4H3
InChIKeyCRHCOKYFNBWWPX-UHFFFAOYSA-N
XLogP1.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
N-butan-2-yl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113159083
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8636695
ethyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370977
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8598761
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394
4-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 81071376
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone
CID 109005444
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone
CID 109005439
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 108993364) is 2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CCC(C)NCC(=O)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is CRHCOKYFNBWWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-5-12(2)18-10-17(20)19-7-6-13-8-15(21-3)16(22-4)9-14(13)11-19/h8-9,12,18H,5-7,10-11H2,1-4H3.
What are the key properties of 2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 306.41 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 108993364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).