N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide

C20H22N2O2 — CID 889511

IUPACN-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H22N2O2/c1-14(2)19(23)21-18-9-5-8-16(12-18)20(24)22-11-10-15-6-3-4-7-17(15)13-22/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,23)
InChIKeyKZMRKUWHGYFCJM-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.48
Rot. Bonds3

About N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide

N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide (PubChem CID 889511) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide
PubChem CID889511
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H22N2O2/c1-14(2)19(23)21-18-9-5-8-16(12-18)20(24)22-11-10-15-6-3-4-7-17(15)13-22/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,23)
InChIKeyKZMRKUWHGYFCJM-UHFFFAOYSA-N
XLogP3.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109047928
2-methyl-N-[3-(morpholine-4-carbonyl)phenyl]propanamide
CID 4094749
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3,5-dimethylphenyl)benzamide
CID 109055346
N-butan-2-yl-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 109062908
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
2-methyl-N-[3-(2-methylmorpholine-4-carbonyl)phenyl]propanamide
CID 110352926
N-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide
CID 68677527
N-(2,6-difluorophenyl)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109055372
N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide
CID 55786880
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 26907244
[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]urea
CID 26284086
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 17018926

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide (CID 889511) is N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide?
The InChIKey is KZMRKUWHGYFCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14(2)19(23)21-18-9-5-8-16(12-18)20(24)22-11-10-15-6-3-4-7-17(15)13-22/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,23).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide?
N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide has a molecular weight of 322.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 889511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).