N-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C27H35N3O2 — CID 50847464

IUPACN-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCc1ccc(CNC(=O)CN2CCc3ccccc3C2C(=O)N2CCC(C)CC2)cc1C
InChIInChI=1S/C27H35N3O2/c1-19-10-13-29(14-11-19)27(32)26-24-7-5-4-6-23(24)12-15-30(26)18-25(31)28-17-22-9-8-20(2)21(3)16-22/h4-9,16,19,26H,10-15,17-18H2,1-3H3,(H,28,31)
InChIKeyXMXOKTRKNHDQHC-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.78
Rot. Bonds5

About N-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 50847464) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID50847464
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCc1ccc(CNC(=O)CN2CCc3ccccc3C2C(=O)N2CCC(C)CC2)cc1C
InChIInChI=1S/C27H35N3O2/c1-19-10-13-29(14-11-19)27(32)26-24-7-5-4-6-23(24)12-15-30(26)18-25(31)28-17-22-9-8-20(2)21(3)16-22/h4-9,16,19,26H,10-15,17-18H2,1-3H3,(H,28,31)
InChIKeyXMXOKTRKNHDQHC-UHFFFAOYSA-N
XLogP3.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-dimethylphenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901267
N-[(3,4-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847755
N-[(3-chlorophenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847919
N-[(4-methoxyphenyl)methyl]-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901305
N-[(2-methoxyphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847949
N-[(2,4-difluorophenyl)methyl]-2-[(1R)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901308
N-[(4-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847656
N-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 95054684
N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847786
N-[(2-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847591
N-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901272
N-(4-chlorophenyl)-2-[(1R)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901294

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 50847464) is N-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is Cc1ccc(CNC(=O)CN2CCc3ccccc3C2C(=O)N2CCC(C)CC2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is XMXOKTRKNHDQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-19-10-13-29(14-11-19)27(32)26-24-7-5-4-6-23(24)12-15-30(26)18-25(31)28-17-22-9-8-20(2)21(3)16-22/h4-9,16,19,26H,10-15,17-18H2,1-3H3,(H,28,31).
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 433.60 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 50847464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).