N-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide

C19H27ClN2O2 — CID 144829614

IUPACN-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide
SMILESCCCC(CC)C(=O)NCC1c2ccccc2CCN1C(=O)CCl
InChIInChI=1S/C19H27ClN2O2/c1-3-7-14(4-2)19(24)21-13-17-16-9-6-5-8-15(16)10-11-22(17)18(23)12-20/h5-6,8-9,14,17H,3-4,7,10-13H2,1-2H3,(H,21,24)
InChIKeyYRHYEKAHZPNJJR-UHFFFAOYSA-N
MW350.89 g/mol
LogP3.29
Rot. Bonds7

About N-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide

N-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide (PubChem CID 144829614) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is N-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide.

Molecular Properties

Compound NameN-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide
PubChem CID144829614
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC NameN-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide
SMILESCCCC(CC)C(=O)NCC1c2ccccc2CCN1C(=O)CCl
InChIInChI=1S/C19H27ClN2O2/c1-3-7-14(4-2)19(24)21-13-17-16-9-6-5-8-15(16)10-11-22(17)18(23)12-20/h5-6,8-9,14,17H,3-4,7,10-13H2,1-2H3,(H,21,24)
InChIKeyYRHYEKAHZPNJJR-UHFFFAOYSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[(1R)-2-benzoyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 1357331
(1R)-1-ethyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96549151
N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]acetamide
CID 21030190
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-propylacetamide
CID 134044590
2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid
CID 123677976
(2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92760227
(2S)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92760228
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
CID 71977663
N-[(2-methyl-1,3-dihydroisoindol-1-yl)methyl]-3-propylhexanamide
CID 166384244
2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid
CID 123273688

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide?
The IUPAC name of N-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide (CID 144829614) is N-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide.
What is the SMILES notation for N-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide?
The canonical SMILES for N-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide is CCCC(CC)C(=O)NCC1c2ccccc2CCN1C(=O)CCl.
What is the InChIKey of N-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide?
The InChIKey is YRHYEKAHZPNJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O2/c1-3-7-14(4-2)19(24)21-13-17-16-9-6-5-8-15(16)10-11-22(17)18(23)12-20/h5-6,8-9,14,17H,3-4,7,10-13H2,1-2H3,(H,21,24).
What are the key properties of N-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide?
N-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide has a molecular weight of 350.89 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide is sourced from PubChem (CID 144829614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).