3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one

C20H24N2O — CID 21478504

IUPAC3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC(C)c1ccc(CN2C(=O)C(N)CCc3ccccc32)cc1
InChIInChI=1S/C20H24N2O/c1-14(2)16-9-7-15(8-10-16)13-22-19-6-4-3-5-17(19)11-12-18(21)20(22)23/h3-10,14,18H,11-13,21H2,1-2H3
InChIKeyMWHAZJOMGDFUBQ-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.62
Rot. Bonds3

About 3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one

3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 21478504) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID21478504
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC(C)c1ccc(CN2C(=O)C(N)CCc3ccccc32)cc1
InChIInChI=1S/C20H24N2O/c1-14(2)16-9-7-15(8-10-16)13-22-19-6-4-3-5-17(19)11-12-18(21)20(22)23/h3-10,14,18H,11-13,21H2,1-2H3
InChIKeyMWHAZJOMGDFUBQ-UHFFFAOYSA-N
XLogP3.62
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one (CID 21478504) is 3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one is CC(C)c1ccc(CN2C(=O)C(N)CCc3ccccc32)cc1.
What is the InChIKey of 3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is MWHAZJOMGDFUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-14(2)16-9-7-15(8-10-16)13-22-19-6-4-3-5-17(19)11-12-18(21)20(22)23/h3-10,14,18H,11-13,21H2,1-2H3.
What are the key properties of 3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 308.43 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 21478504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).