3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane

C14H21NO — CID 90705389

IUPAC3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane
SMILESCC.CC1C(=O)N(C)CCc2ccccc21
InChIInChI=1S/C12H15NO.C2H6/c1-9-11-6-4-3-5-10(11)7-8-13(2)12(9)14;1-2/h3-6,9H,7-8H2,1-2H3;1-2H3
InChIKeyZKBNTNRVWHJAHN-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.83
Rot. Bonds

About 3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane

3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane (PubChem CID 90705389) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane.

Molecular Properties

Compound Name3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane
PubChem CID90705389
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane
SMILESCC.CC1C(=O)N(C)CCc2ccccc21
InChIInChI=1S/C12H15NO.C2H6/c1-9-11-6-4-3-5-10(11)7-8-13(2)12(9)14;1-2/h3-6,9H,7-8H2,1-2H3;1-2H3
InChIKeyZKBNTNRVWHJAHN-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-dimethyl-1,4-dihydroisoquinolin-3-one;ethane
CID 142177778
3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 122217133
3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one
CID 57120150
3-methyl-5-(3-methylphenyl)-2,5-dihydro-1H-3-benzazepin-4-one
CID 102197918
(5R)-5-(4-methoxyphenyl)-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 124647171
(1R)-2-hydroxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 14951933
ethane;2-methyl-3,4-dihydroisoquinolin-1-one
CID 91447303
ethane;1-methyl-1,3-dihydroinden-2-one
CID 91072401
2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 69387751
2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 4314166
(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
CID 70641742
(5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 131727232

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane?
The IUPAC name of 3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane (CID 90705389) is 3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane.
What is the SMILES notation for 3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane?
The canonical SMILES for 3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane is CC.CC1C(=O)N(C)CCc2ccccc21.
What is the InChIKey of 3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane?
The InChIKey is ZKBNTNRVWHJAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C2H6/c1-9-11-6-4-3-5-10(11)7-8-13(2)12(9)14;1-2/h3-6,9H,7-8H2,1-2H3;1-2H3.
What are the key properties of 3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane?
3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane has a molecular weight of 219.33 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane is sourced from PubChem (CID 90705389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).