1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine

C25H24F2N4O — CID 89336572

IUPAC1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(C(=O)N2CCCCc3ccccc32)cc1)Nc1c(F)cccc1F
InChIInChI=1S/C25H24F2N4O/c26-20-8-5-9-21(27)23(20)30-25(28)29-16-17-11-13-19(14-12-17)24(32)31-15-4-3-7-18-6-1-2-10-22(18)31/h1-2,5-6,8-14H,3-4,7,15-16H2,(H3,28,29,30)
InChIKeyAQQZAKPRYYKTKZ-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.87
Rot. Bonds4

About 1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine

1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 89336572) has the molecular formula C25H24F2N4O and a molecular weight of 434.49 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID89336572
Molecular FormulaC25H24F2N4O
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Name1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(C(=O)N2CCCCc3ccccc32)cc1)Nc1c(F)cccc1F
InChIInChI=1S/C25H24F2N4O/c26-20-8-5-9-21(27)23(20)30-25(28)29-16-17-11-13-19(14-12-17)24(32)31-15-4-3-7-18-6-1-2-10-22(18)31/h1-2,5-6,8-14H,3-4,7,15-16H2,(H3,28,29,30)
InChIKeyAQQZAKPRYYKTKZ-UHFFFAOYSA-N
XLogP4.87
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.87
H-Bond Donors ≤ 52
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

(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10587836
[4-(chloromethyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 43333292
1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea
CID 25181104
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485
[6-(2,6-difluoroanilino)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109162542
3-hydroxy-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 19607809
N-(2,6-difluorophenyl)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)pyridine-2-carboxamide
CID 109100371
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
[4-(4-benzylanilino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 171678806
(3-amino-4-fluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 23120300
(4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10591515
2-(cyclohexylamino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide
CID 19608252

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine (CID 89336572) is 1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(C(=O)N2CCCCc3ccccc32)cc1)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is AQQZAKPRYYKTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O/c26-20-8-5-9-21(27)23(20)30-25(28)29-16-17-11-13-19(14-12-17)24(32)31-15-4-3-7-18-6-1-2-10-22(18)31/h1-2,5-6,8-14H,3-4,7,15-16H2,(H3,28,29,30).
What are the key properties of 1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine?
1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 434.49 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 89336572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).