2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile

C20H20N2O — CID 21083240

IUPAC2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)cc(C)c1C#N
InChIInChI=1S/C20H20N2O/c1-14-11-17(12-15(2)18(14)13-21)20(23)22-10-6-5-8-16-7-3-4-9-19(16)22/h3-4,7,9,11-12H,5-6,8,10H2,1-2H3
InChIKeyKCODIBSTKHUDGN-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.16
Rot. Bonds1

About 2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile

2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile (PubChem CID 21083240) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile
PubChem CID21083240
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)cc(C)c1C#N
InChIInChI=1S/C20H20N2O/c1-14-11-17(12-15(2)18(14)13-21)20(23)22-10-6-5-8-16-7-3-4-9-19(16)22/h3-4,7,9,11-12H,5-6,8,10H2,1-2H3
InChIKeyKCODIBSTKHUDGN-UHFFFAOYSA-N
XLogP4.16
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-(3,4-dimethylphenyl)methanone
CID 776290
[4-(aminomethyl)-3-methylphenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 15896086
(3-chloro-4-methylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 806851
4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile
CID 86665956
3,4-dihydro-2H-quinolin-1-yl-(3-methylphenyl)methanone
CID 669077
(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10587836
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485
2,3-dihydroindol-1-yl-(3,4-dimethylphenyl)methanone
CID 669367
N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]formamide
CID 87457269
2-methyl-N-[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 18919724
4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile
CID 25179154
3,4-dihydro-2H-quinolin-1-yl-(3-methoxy-4-methylphenyl)methanone
CID 51229053

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile?
The IUPAC name of 2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile (CID 21083240) is 2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile.
What is the SMILES notation for 2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile?
The canonical SMILES for 2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile is Cc1cc(C(=O)N2CCCCc3ccccc32)cc(C)c1C#N.
What is the InChIKey of 2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile?
The InChIKey is KCODIBSTKHUDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-14-11-17(12-15(2)18(14)13-21)20(23)22-10-6-5-8-16-7-3-4-9-19(16)22/h3-4,7,9,11-12H,5-6,8,10H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile?
2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile has a molecular weight of 304.39 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile is sourced from PubChem (CID 21083240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).