2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide

C18H26F2N4O — CID 110048222

IUPAC2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)N1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C18H26F2N4O/c1-12(2)9-21-18(22-10-17(25)23(3)4)24-6-5-15-13(11-24)7-14(19)8-16(15)20/h7-8,12H,5-6,9-11H2,1-4H3,(H,21,22)
InChIKeyDVYZANXQNAVPSE-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.01
Rot. Bonds4

About 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110048222) has the molecular formula C18H26F2N4O and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110048222
Molecular FormulaC18H26F2N4O
Molecular Weight352.43 g/mol
Exact Mass352.21
IUPAC Name2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)N1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C18H26F2N4O/c1-12(2)9-21-18(22-10-17(25)23(3)4)24-6-5-15-13(11-24)7-14(19)8-16(15)20/h7-8,12H,5-6,9-11H2,1-4H3,(H,21,22)
InChIKeyDVYZANXQNAVPSE-UHFFFAOYSA-N
XLogP2.01
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048241
2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048248
1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 126790269
N,N-dimethyl-2-[[(3-methylpiperidin-1-yl)-(2-methylpropylamino)methylidene]amino]acetamide
CID 110037299
N,N-dimethyl-2-[[(2-methylpropylamino)-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110041385
5,7-difluoro-N-[2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71915637
5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97074725
N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylpropylamino)methylidene]amino]acetamide
CID 110044323
2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049114
2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111492271
2-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110048543
N,N-dimethyl-2-[[(2-methylpropylamino)-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110047977

Frequently Asked Questions

What is the IUPAC name of 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110048222) is 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is CC(C)CN/C(=N\CC(=O)N(C)C)N1CCc2c(F)cc(F)cc2C1.
What is the InChIKey of 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is DVYZANXQNAVPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O/c1-12(2)9-21-18(22-10-17(25)23(3)4)24-6-5-15-13(11-24)7-14(19)8-16(15)20/h7-8,12H,5-6,9-11H2,1-4H3,(H,21,22).
What are the key properties of 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 352.43 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110048222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).