3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide

C25H31N3O — CID 18382574

IUPAC3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide
SMILESCCc1c(NC(=O)c2ccc(C(C)C)c(C#N)c2)ccc2c1CN(C)CC2(C)C
InChIInChI=1S/C25H31N3O/c1-7-19-21-14-28(6)15-25(4,5)22(21)10-11-23(19)27-24(29)17-8-9-20(16(2)3)18(12-17)13-26/h8-12,16H,7,14-15H2,1-6H3,(H,27,29)
InChIKeySQOMTTWYBWLKDM-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.22
Rot. Bonds4

About 3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide

3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide (PubChem CID 18382574) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide
PubChem CID18382574
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide
SMILESCCc1c(NC(=O)c2ccc(C(C)C)c(C#N)c2)ccc2c1CN(C)CC2(C)C
InChIInChI=1S/C25H31N3O/c1-7-19-21-14-28(6)15-25(4,5)22(21)10-11-23(19)27-24(29)17-8-9-20(16(2)3)18(12-17)13-26/h8-12,16H,7,14-15H2,1-6H3,(H,27,29)
InChIKeySQOMTTWYBWLKDM-UHFFFAOYSA-N
XLogP5.22
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide with MolForge

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Related Compounds

3-cyano-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
CID 57266941
N-(8-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide
CID 21192927
4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride
CID 18382612
1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141155439
4-methoxy-3-(2-methylpropanoyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
CID 18382619
3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
CID 18382712
N-(2-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide
CID 110765482
N-(2-propan-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 669575
4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 54159456
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17174170
N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 112723801
N-(2,4-dihydroxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide
CID 166326596

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide?
The IUPAC name of 3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide (CID 18382574) is 3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide.
What is the SMILES notation for 3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide?
The canonical SMILES for 3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide is CCc1c(NC(=O)c2ccc(C(C)C)c(C#N)c2)ccc2c1CN(C)CC2(C)C.
What is the InChIKey of 3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide?
The InChIKey is SQOMTTWYBWLKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-7-19-21-14-28(6)15-25(4,5)22(21)10-11-23(19)27-24(29)17-8-9-20(16(2)3)18(12-17)13-26/h8-12,16H,7,14-15H2,1-6H3,(H,27,29).
What are the key properties of 3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide?
3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide has a molecular weight of 389.54 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(8-ethyl-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-propan-2-ylbenzamide is sourced from PubChem (CID 18382574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).