N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C15H22N2O — CID 108989143

IUPACN-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCCN(C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H22N2O/c1-3-4-10-16(2)15(18)17-11-9-13-7-5-6-8-14(13)12-17/h5-8H,3-4,9-12H2,1-2H3
InChIKeyBVYSMBJXLLJLMW-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.90
Rot. Bonds3

About N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 108989143) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID108989143
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC NameN-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCCN(C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H22N2O/c1-3-4-10-16(2)15(18)17-11-9-13-7-5-6-8-14(13)12-17/h5-8H,3-4,9-12H2,1-2H3
InChIKeyBVYSMBJXLLJLMW-UHFFFAOYSA-N
XLogP2.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 78791109
1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine
CID 111158337
2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 60689034
2-[3-aminopropyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81493173
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
N-benzyl-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108988971
N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyridazine-3-carboxamide
CID 109121746
N,N-diethyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 113237086
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylacetamide
CID 113115154
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 108989143) is N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCCCN(C)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is BVYSMBJXLLJLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-3-4-10-16(2)15(18)17-11-9-13-7-5-6-8-14(13)12-17/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 246.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 108989143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).