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

C18H19ClN2O — CID 142248537

IUPACN-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]formamide
SMILESCc1cc(Cl)cc2c1CN(C)CC2c1cccc(NC=O)c1
InChIInChI=1S/C18H19ClN2O/c1-12-6-14(19)8-16-17(12)9-21(2)10-18(16)13-4-3-5-15(7-13)20-11-22/h3-8,11,18H,9-10H2,1-2H3,(H,20,22)
InChIKeyLSXFKLMAQNTWOJ-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.79
Rot. Bonds3

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

N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]formamide (PubChem CID 142248537) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]formamide.

Molecular Properties

Compound NameN-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]formamide
PubChem CID142248537
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC NameN-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]formamide
SMILESCc1cc(Cl)cc2c1CN(C)CC2c1cccc(NC=O)c1
InChIInChI=1S/C18H19ClN2O/c1-12-6-14(19)8-16-17(12)9-21(2)10-18(16)13-4-3-5-15(7-13)20-11-22/h3-8,11,18H,9-10H2,1-2H3,(H,20,22)
InChIKeyLSXFKLMAQNTWOJ-UHFFFAOYSA-N
XLogP3.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone
CID 144731900
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]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetaldehyde
CID 160793181
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-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide
CID 89051674
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 68885019
3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(ethylamino)cyclobut-3-ene-1,2-dione
CID 11604385
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid
CID 22386852
N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane
CID 142248465
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea
CID 22386875
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 172804184

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]formamide?
The IUPAC name of N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]formamide (CID 142248537) is N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]formamide.
What is the SMILES notation for N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]formamide?
The canonical SMILES for N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]formamide is Cc1cc(Cl)cc2c1CN(C)CC2c1cccc(NC=O)c1.
What is the InChIKey of N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]formamide?
The InChIKey is LSXFKLMAQNTWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-12-6-14(19)8-16-17(12)9-21(2)10-18(16)13-4-3-5-15(7-13)20-11-22/h3-8,11,18H,9-10H2,1-2H3,(H,20,22).
What are the key properties of N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]formamide?
N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]formamide has a molecular weight of 314.82 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]formamide is sourced from PubChem (CID 142248537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).