N-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide

C19H19N3O — CID 9031849

IUPACN-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESN#CCc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H19N3O/c20-11-9-15-5-7-18(8-6-15)21-19(23)14-22-12-10-16-3-1-2-4-17(16)13-22/h1-8H,9-10,12-14H2,(H,21,23)
InChIKeyLSAFZPIMCWCVBC-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.75
Rot. Bonds4

About N-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide

N-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 9031849) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID9031849
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESN#CCc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H19N3O/c20-11-9-15-5-7-18(8-6-15)21-19(23)14-22-12-10-16-3-1-2-4-17(16)13-22/h1-8H,9-10,12-14H2,(H,21,23)
InChIKeyLSAFZPIMCWCVBC-UHFFFAOYSA-N
XLogP2.75
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2345538
N-[4-(cyanomethyl)phenyl]-2-piperidin-1-ylacetamide
CID 9032808
N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79410718
1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea
CID 100741079
N-[4-(cyanomethyl)phenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 62020265
N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8897194
N-[4-(cyanomethyl)phenyl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 9034213
N-[4-(cyanomethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 988170
N-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide
CID 65449601
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 8897358
N-[4-(cyanomethyl)phenyl]-2-(4-phenylphenyl)acetamide
CID 26374350

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 9031849) is N-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide is N#CCc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is LSAFZPIMCWCVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c20-11-9-15-5-7-18(8-6-15)21-19(23)14-22-12-10-16-3-1-2-4-17(16)13-22/h1-8H,9-10,12-14H2,(H,21,23).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
N-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 305.38 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 9031849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).