N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C20H21ClN2O3 — CID 173054812

IUPACN-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOCC(=O)N1CCc2ccccc2C1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O3/c1-26-13-18(24)23-11-10-15-4-2-3-5-17(15)19(23)20(25)22-12-14-6-8-16(21)9-7-14/h2-9,19H,10-13H2,1H3,(H,22,25)
InChIKeyOEVXNLUAXPDQJY-UHFFFAOYSA-N
MW372.85 g/mol
LogP2.73
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 173054812) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID173054812
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOCC(=O)N1CCc2ccccc2C1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O3/c1-26-13-18(24)23-11-10-15-4-2-3-5-17(15)19(23)20(25)22-12-14-6-8-16(21)9-7-14/h2-9,19H,10-13H2,1H3,(H,22,25)
InChIKeyOEVXNLUAXPDQJY-UHFFFAOYSA-N
XLogP2.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

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Related Compounds

methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794172
2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167554
(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95101695
2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71838203
(1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95101655
2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71830124
methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166719002
2-acetyl-N-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167550
methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985712
methyl 1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794180
N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 126758666
2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212714

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 173054812) is N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is COCC(=O)N1CCc2ccccc2C1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is OEVXNLUAXPDQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-26-13-18(24)23-11-10-15-4-2-3-5-17(15)19(23)20(25)22-12-14-6-8-16(21)9-7-14/h2-9,19H,10-13H2,1H3,(H,22,25).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 372.85 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 173054812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).