N-[2,6-dimethyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N,3,3-trimethylbutanamide

C25H34N2O — CID 89489589

IUPACN-[2,6-dimethyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N,3,3-trimethylbutanamide
SMILESCc1ccc2c(c1)CN(c1cc(C)c(N(C)C(=O)CC(C)(C)C)c(C)c1)CC2
InChIInChI=1S/C25H34N2O/c1-17-8-9-20-10-11-27(16-21(20)12-17)22-13-18(2)24(19(3)14-22)26(7)23(28)15-25(4,5)6/h8-9,12-14H,10-11,15-16H2,1-7H3
InChIKeyCLAHDFPONUBLDL-UHFFFAOYSA-N
MW378.56 g/mol
LogP5.57
Rot. Bonds3

About N-[2,6-dimethyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N,3,3-trimethylbutanamide

N-[2,6-dimethyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N,3,3-trimethylbutanamide (PubChem CID 89489589) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is N-[2,6-dimethyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-[2,6-dimethyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N,3,3-trimethylbutanamide
PubChem CID89489589
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC NameN-[2,6-dimethyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N,3,3-trimethylbutanamide
SMILESCc1ccc2c(c1)CN(c1cc(C)c(N(C)C(=O)CC(C)(C)C)c(C)c1)CC2
InChIInChI=1S/C25H34N2O/c1-17-8-9-20-10-11-27(16-21(20)12-17)22-13-18(2)24(19(3)14-22)26(7)23(28)15-25(4,5)6/h8-9,12-14H,10-11,15-16H2,1-7H3
InChIKeyCLAHDFPONUBLDL-UHFFFAOYSA-N
XLogP5.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N,3,3-trimethylbutanamide?
The IUPAC name of N-[2,6-dimethyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N,3,3-trimethylbutanamide (CID 89489589) is N-[2,6-dimethyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for N-[2,6-dimethyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N,3,3-trimethylbutanamide?
The canonical SMILES for N-[2,6-dimethyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N,3,3-trimethylbutanamide is Cc1ccc2c(c1)CN(c1cc(C)c(N(C)C(=O)CC(C)(C)C)c(C)c1)CC2.
What is the InChIKey of N-[2,6-dimethyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N,3,3-trimethylbutanamide?
The InChIKey is CLAHDFPONUBLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O/c1-17-8-9-20-10-11-27(16-21(20)12-17)22-13-18(2)24(19(3)14-22)26(7)23(28)15-25(4,5)6/h8-9,12-14H,10-11,15-16H2,1-7H3.
What are the key properties of N-[2,6-dimethyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N,3,3-trimethylbutanamide?
N-[2,6-dimethyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N,3,3-trimethylbutanamide has a molecular weight of 378.56 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 89489589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).