1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one

C18H18N2O2 — CID 19608125

IUPAC1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one
SMILESNc1ccc(C(=O)N2CCCCC(=O)c3ccccc32)cc1
InChIInChI=1S/C18H18N2O2/c19-14-10-8-13(9-11-14)18(22)20-12-4-3-7-17(21)15-5-1-2-6-16(15)20/h1-2,5-6,8-11H,3-4,7,12,19H2
InChIKeyRGMXOCXILQZYDZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.28
Rot. Bonds1

About 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one

1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one (PubChem CID 19608125) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one.

Molecular Properties

Compound Name1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one
PubChem CID19608125
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one
SMILESNc1ccc(C(=O)N2CCCCC(=O)c3ccccc32)cc1
InChIInChI=1S/C18H18N2O2/c19-14-10-8-13(9-11-14)18(22)20-12-4-3-7-17(21)15-5-1-2-6-16(15)20/h1-2,5-6,8-11H,3-4,7,12,19H2
InChIKeyRGMXOCXILQZYDZ-UHFFFAOYSA-N
XLogP3.28
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10587836
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
1-(4-aminobenzoyl)-7-methyl-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607937
2-[6-[1-(4-aminobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]hexyl]isoindole-1,3-dione
CID 22405177
1-(5-methylfuran-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336564
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485
1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336539
2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67752824
1-(3-bromo-4-fluorobenzoyl)-2,3-dihydroquinolin-4-one
CID 107951278
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
(4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone
CID 19608040
1-(1,2-oxazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336592

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one?
The IUPAC name of 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one (CID 19608125) is 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one.
What is the SMILES notation for 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one?
The canonical SMILES for 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one is Nc1ccc(C(=O)N2CCCCC(=O)c3ccccc32)cc1.
What is the InChIKey of 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one?
The InChIKey is RGMXOCXILQZYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c19-14-10-8-13(9-11-14)18(22)20-12-4-3-7-17(21)15-5-1-2-6-16(15)20/h1-2,5-6,8-11H,3-4,7,12,19H2.
What are the key properties of 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one?
1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one has a molecular weight of 294.35 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one is sourced from PubChem (CID 19608125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).