N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide

C21H32N2O4 — CID 108965938

IUPACN-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide
SMILESCCCCN(C)C(=O)C(C)(C)C(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C21H32N2O4/c1-7-8-10-22(4)19(24)21(2,3)20(25)23-11-9-15-12-17(26-5)18(27-6)13-16(15)14-23/h12-13H,7-11,14H2,1-6H3
InChIKeyUNBMGVPIAGMLLQ-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.87
Rot. Bonds7

About N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide

N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide (PubChem CID 108965938) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide.

Molecular Properties

Compound NameN-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide
PubChem CID108965938
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC NameN-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide
SMILESCCCCN(C)C(=O)C(C)(C)C(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C21H32N2O4/c1-7-8-10-22(4)19(24)21(2,3)20(25)23-11-9-15-12-17(26-5)18(27-6)13-16(15)14-23/h12-13H,7-11,14H2,1-6H3
InChIKeyUNBMGVPIAGMLLQ-UHFFFAOYSA-N
XLogP2.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2,2-dimethyl-3-oxopropanamide
CID 108959684
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834668
[5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109287203
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide
CID 113153433
N-hydroxy-6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 15675506
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N,N-dipropylpropanamide
CID 108951388
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108941425
N-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyridine-2-carboxamide
CID 109216819
1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea
CID 42708982
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one
CID 109031180
N-butyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyridine-2-carboxamide
CID 109195041
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide?
The IUPAC name of N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide (CID 108965938) is N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide.
What is the SMILES notation for N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide?
The canonical SMILES for N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide is CCCCN(C)C(=O)C(C)(C)C(=O)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide?
The InChIKey is UNBMGVPIAGMLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-7-8-10-22(4)19(24)21(2,3)20(25)23-11-9-15-12-17(26-5)18(27-6)13-16(15)14-23/h12-13H,7-11,14H2,1-6H3.
What are the key properties of N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide?
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide has a molecular weight of 376.50 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide is sourced from PubChem (CID 108965938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).