2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone

C19H25ClN2O — CID 69212832

IUPAC2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone
SMILESCC1(C)Cc2cc(Cl)c(N)cc2C(=CC(=O)C2CCCCC2)N1
InChIInChI=1S/C19H25ClN2O/c1-19(2)11-13-8-15(20)16(21)9-14(13)17(22-19)10-18(23)12-6-4-3-5-7-12/h8-10,12,22H,3-7,11,21H2,1-2H3
InChIKeyRTFHOQILSFAIBM-UHFFFAOYSA-N
MW332.88 g/mol
LogP4.34
Rot. Bonds2

About 2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone

2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone (PubChem CID 69212832) has the molecular formula C19H25ClN2O and a molecular weight of 332.88 g/mol. Its IUPAC name is 2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone.

Molecular Properties

Compound Name2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone
PubChem CID69212832
Molecular FormulaC19H25ClN2O
Molecular Weight332.88 g/mol
Exact Mass332.17
IUPAC Name2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone
SMILESCC1(C)Cc2cc(Cl)c(N)cc2C(=CC(=O)C2CCCCC2)N1
InChIInChI=1S/C19H25ClN2O/c1-19(2)11-13-8-15(20)16(21)9-14(13)17(22-19)10-18(23)12-6-4-3-5-7-12/h8-10,12,22H,3-7,11,21H2,1-2H3
InChIKeyRTFHOQILSFAIBM-UHFFFAOYSA-N
XLogP4.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
CID 69213010
2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone
CID 69213567
1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde
CID 72628989
(2Z)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
CID 22290782
2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
CID 69212498
1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69214401
1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 69212015
1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69212093
1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214676
(2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290928
1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde
CID 72628972
2-(3,3-dimethyl-2,4,6,7,8,9-hexahydrobenzo[g]isoquinolin-1-ylidene)acetamide
CID 5116040

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone?
The IUPAC name of 2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone (CID 69212832) is 2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone.
What is the SMILES notation for 2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone?
The canonical SMILES for 2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone is CC1(C)Cc2cc(Cl)c(N)cc2C(=CC(=O)C2CCCCC2)N1.
What is the InChIKey of 2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone?
The InChIKey is RTFHOQILSFAIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O/c1-19(2)11-13-8-15(20)16(21)9-14(13)17(22-19)10-18(23)12-6-4-3-5-7-12/h8-10,12,22H,3-7,11,21H2,1-2H3.
What are the key properties of 2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone?
2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone has a molecular weight of 332.88 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone is sourced from PubChem (CID 69212832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).