4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate

C30H32N2O5 — CID 67673426

IUPAC4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate
SMILESCC(=O)OCCCCOc1ccccc1C(=O)NC1CCCc2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C30H32N2O5/c1-22(33)36-20-9-10-21-37-27-18-8-6-16-25(27)29(34)31-28-19-11-15-23-12-5-7-17-26(23)32(28)30(35)24-13-3-2-4-14-24/h2-8,12-14,16-18,28H,9-11,15,19-21H2,1H3,(H,31,34)
InChIKeyJLBFFVSTPNTNHB-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.15
Rot. Bonds9

About 4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate

4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate (PubChem CID 67673426) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate.

Molecular Properties

Compound Name4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate
PubChem CID67673426
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate
SMILESCC(=O)OCCCCOc1ccccc1C(=O)NC1CCCc2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C30H32N2O5/c1-22(33)36-20-9-10-21-37-27-18-8-6-16-25(27)29(34)31-28-19-11-15-23-12-5-7-17-26(23)32(28)30(35)24-13-3-2-4-14-24/h2-8,12-14,16-18,28H,9-11,15,19-21H2,1H3,(H,31,34)
InChIKeyJLBFFVSTPNTNHB-UHFFFAOYSA-N
XLogP5.15
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate with MolForge

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Related Compounds

N-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(3-methylphenoxy)acetamide
CID 67672306
2-(6-acetamidohexoxy)-N-(2-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzamide
CID 67674085
N-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide
CID 67673411
N-(1-methylpiperidin-4-yl)-2-(2-phenoxyethoxy)benzamide
CID 78809424
3,4-dihydro-2H-quinolin-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
CID 4954325
(2-methyl-2,3-dihydroindol-1-yl)-phenylmethanone
CID 15274130
(2R)-1-(2-ethoxybenzoyl)-2,3-dihydroindole-2-carboxamide
CID 41428728
2-pentoxybenzohydrazide
CID 54793215
methyl 2-(3-benzamido-2-oxo-3,4-dihydroquinolin-1-yl)acetate
CID 70129962
N-hydroxy-2-tetradecoxybenzamide
CID 18962633
2-(3-aminopropoxy)-4-chloro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 125171601
2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 19607789

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate?
The IUPAC name of 4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate (CID 67673426) is 4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate.
What is the SMILES notation for 4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate?
The canonical SMILES for 4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate is CC(=O)OCCCCOc1ccccc1C(=O)NC1CCCc2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of 4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate?
The InChIKey is JLBFFVSTPNTNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-22(33)36-20-9-10-21-37-27-18-8-6-16-25(27)29(34)31-28-19-11-15-23-12-5-7-17-26(23)32(28)30(35)24-13-3-2-4-14-24/h2-8,12-14,16-18,28H,9-11,15,19-21H2,1H3,(H,31,34).
What are the key properties of 4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate?
4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate has a molecular weight of 500.60 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)carbamoyl]phenoxy]butyl acetate is sourced from PubChem (CID 67673426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).