3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclobutane-1-carbonitrile

C17H20N2O — CID 80501383

IUPAC3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclobutane-1-carbonitrile
SMILESCC1CC(C#N)(C(=O)N2CCCc3ccccc3C2)C1
InChIInChI=1S/C17H20N2O/c1-13-9-17(10-13,12-18)16(20)19-8-4-7-14-5-2-3-6-15(14)11-19/h2-3,5-6,13H,4,7-11H2,1H3
InChIKeyLFDLFWDHMKONPZ-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.90
Rot. Bonds1

About 3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclobutane-1-carbonitrile

3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclobutane-1-carbonitrile (PubChem CID 80501383) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclobutane-1-carbonitrile
PubChem CID80501383
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclobutane-1-carbonitrile
SMILESCC1CC(C#N)(C(=O)N2CCCc3ccccc3C2)C1
InChIInChI=1S/C17H20N2O/c1-13-9-17(10-13,12-18)16(20)19-8-4-7-14-5-2-3-6-15(14)11-19/h2-3,5-6,13H,4,7-11H2,1H3
InChIKeyLFDLFWDHMKONPZ-UHFFFAOYSA-N
XLogP2.90
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carbonitrile
CID 63153826
(1-amino-3-methylcyclohexyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 64552137
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
(3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 55164845
3-methyl-1-(3-methylpyrrolidine-1-carbonyl)cyclobutane-1-carbonitrile
CID 80501516
(2-hydroxyphenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63153618
1-cyano-3-methyl-N-(2-methylphenyl)cyclobutane-1-carboxamide
CID 80501128
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924
cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid
CID 124606569
1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione
CID 63153451
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834313
2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetohydrazide
CID 63153884

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclobutane-1-carbonitrile?
The IUPAC name of 3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclobutane-1-carbonitrile (CID 80501383) is 3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclobutane-1-carbonitrile is CC1CC(C#N)(C(=O)N2CCCc3ccccc3C2)C1.
What is the InChIKey of 3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclobutane-1-carbonitrile?
The InChIKey is LFDLFWDHMKONPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-13-9-17(10-13,12-18)16(20)19-8-4-7-14-5-2-3-6-15(14)11-19/h2-3,5-6,13H,4,7-11H2,1H3.
What are the key properties of 3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclobutane-1-carbonitrile?
3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclobutane-1-carbonitrile has a molecular weight of 268.36 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 80501383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).