N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide

C20H21N3O — CID 71812001

IUPACN-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CCCN2Cc1ccc(CC#N)cc1
InChIInChI=1S/C20H21N3O/c1-15(24)22-19-8-9-20-18(13-19)3-2-12-23(20)14-17-6-4-16(5-7-17)10-11-21/h4-9,13H,2-3,10,12,14H2,1H3,(H,22,24)
InChIKeyRUFYDGNGKJVYCM-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.66
Rot. Bonds4

About N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide

N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide (PubChem CID 71812001) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
PubChem CID71812001
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC NameN-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CCCN2Cc1ccc(CC#N)cc1
InChIInChI=1S/C20H21N3O/c1-15(24)22-19-8-9-20-18(13-19)3-2-12-23(20)14-17-6-4-16(5-7-17)10-11-21/h4-9,13H,2-3,10,12,14H2,1H3,(H,22,24)
InChIKeyRUFYDGNGKJVYCM-UHFFFAOYSA-N
XLogP3.66
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(4-tert-butylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811983
N-[1-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811966
N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811962
N-[1-[(4-propan-2-ylphenyl)methyl]-2,3-dihydroindol-5-yl]acetamide
CID 71811900
4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzamide
CID 71812022
1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 160896240
N-[1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 71811923
N-[1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 71811920
N-[1-[[4-(5-methyl-2H-pyrrol-3-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 162001883
4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline
CID 159527515
N-[1-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]oxolane-3-carboxamide
CID 71812005
N-(3,4-dichlorophenyl)-4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzamide
CID 99955766

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide?
The IUPAC name of N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide (CID 71812001) is N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide.
What is the SMILES notation for N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide?
The canonical SMILES for N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide is CC(=O)Nc1ccc2c(c1)CCCN2Cc1ccc(CC#N)cc1.
What is the InChIKey of N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide?
The InChIKey is RUFYDGNGKJVYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-15(24)22-19-8-9-20-18(13-19)3-2-12-23(20)14-17-6-4-16(5-7-17)10-11-21/h4-9,13H,2-3,10,12,14H2,1H3,(H,22,24).
What are the key properties of N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide?
N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide has a molecular weight of 319.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide is sourced from PubChem (CID 71812001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).