N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane

C24H33ClN2O — CID 142248465

IUPACN-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane
SMILESCC.Cc1cc(Cl)c2c(c1)C(c1cccc(NC(=O)C(C)(C)C)c1)CN(C)C2
InChIInChI=1S/C22H27ClN2O.C2H6/c1-14-9-17-18(12-25(5)13-19(17)20(23)10-14)15-7-6-8-16(11-15)24-21(26)22(2,3)4;1-2/h6-11,18H,12-13H2,1-5H3,(H,24,26);1-2H3
InChIKeyPMPWSLGZDNFHHH-UHFFFAOYSA-N
MW400.99 g/mol
LogP6.24
Rot. Bonds2

About N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane

N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane (PubChem CID 142248465) has the molecular formula C24H33ClN2O and a molecular weight of 400.99 g/mol. Its IUPAC name is N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane.

Molecular Properties

Compound NameN-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane
PubChem CID142248465
Molecular FormulaC24H33ClN2O
Molecular Weight400.99 g/mol
Exact Mass400.23
IUPAC NameN-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane
SMILESCC.Cc1cc(Cl)c2c(c1)C(c1cccc(NC(=O)C(C)(C)C)c1)CN(C)C2
InChIInChI=1S/C22H27ClN2O.C2H6/c1-14-9-17-18(12-25(5)13-19(17)20(23)10-14)15-7-6-8-16(11-15)24-21(26)22(2,3)4;1-2/h6-11,18H,12-13H2,1-5H3,(H,24,26);1-2H3
InChIKeyPMPWSLGZDNFHHH-UHFFFAOYSA-N
XLogP6.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.99
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane with MolForge

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Related Compounds

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
CID 10178516
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylsulfanylurea
CID 87633613
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetaldehyde
CID 158942218
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3-dihydro-1H-imidazole-4-carboxamide
CID 142248514
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 68885019
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetaldehyde
CID 160793181
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea
CID 22386875
N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide
CID 89051674
N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]formamide
CID 142248537
(2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
CID 58906503
4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
CID 11442662
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea
CID 70906028

Frequently Asked Questions

What is the IUPAC name of N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane?
The IUPAC name of N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane (CID 142248465) is N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane.
What is the SMILES notation for N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane?
The canonical SMILES for N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane is CC.Cc1cc(Cl)c2c(c1)C(c1cccc(NC(=O)C(C)(C)C)c1)CN(C)C2.
What is the InChIKey of N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane?
The InChIKey is PMPWSLGZDNFHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O.C2H6/c1-14-9-17-18(12-25(5)13-19(17)20(23)10-14)15-7-6-8-16(11-15)24-21(26)22(2,3)4;1-2/h6-11,18H,12-13H2,1-5H3,(H,24,26);1-2H3.
What are the key properties of N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane?
N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane has a molecular weight of 400.99 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane is sourced from PubChem (CID 142248465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).