2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C23H28N2O2 — CID 71830124

IUPAC2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCC(=O)N1CCc2ccccc2C1C(=O)NCc1c(C)cc(C)cc1C
InChIInChI=1S/C23H28N2O2/c1-5-21(26)25-11-10-18-8-6-7-9-19(18)22(25)23(27)24-14-20-16(3)12-15(2)13-17(20)4/h6-9,12-13,22H,5,10-11,14H2,1-4H3,(H,24,27)
InChIKeyPAUKUGBZRYYEAL-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.76
Rot. Bonds4

About 2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 71830124) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID71830124
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCC(=O)N1CCc2ccccc2C1C(=O)NCc1c(C)cc(C)cc1C
InChIInChI=1S/C23H28N2O2/c1-5-21(26)25-11-10-18-8-6-7-9-19(18)22(25)23(27)24-14-20-16(3)12-15(2)13-17(20)4/h6-9,12-13,22H,5,10-11,14H2,1-4H3,(H,24,27)
InChIKeyPAUKUGBZRYYEAL-UHFFFAOYSA-N
XLogP3.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95101695
N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 126758666
2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 68711501
2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167554
N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173054812
2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71838143
methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794172
2-acetyl-N-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167550
2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212794
N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167592
(1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95101655
1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 71838177

Frequently Asked Questions

What is the IUPAC name of 2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 71830124) is 2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCC(=O)N1CCc2ccccc2C1C(=O)NCc1c(C)cc(C)cc1C.
What is the InChIKey of 2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is PAUKUGBZRYYEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-5-21(26)25-11-10-18-8-6-7-9-19(18)22(25)23(27)24-14-20-16(3)12-15(2)13-17(20)4/h6-9,12-13,22H,5,10-11,14H2,1-4H3,(H,24,27).
What are the key properties of 2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 71830124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).