1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one

C27H34N2O4 — CID 155875277

IUPAC1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
SMILESCOCCOCC(=O)N1CCC2(CC1)Cc1ccccc1CN(Cc1ccc(C)cc1)C2=O
InChIInChI=1S/C27H34N2O4/c1-21-7-9-22(10-8-21)18-29-19-24-6-4-3-5-23(24)17-27(26(29)31)11-13-28(14-12-27)25(30)20-33-16-15-32-2/h3-10H,11-20H2,1-2H3
InChIKeyWAVFOVCKMCIALT-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.35
Rot. Bonds7

About 1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one

1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one (PubChem CID 155875277) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
PubChem CID155875277
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
SMILESCOCCOCC(=O)N1CCC2(CC1)Cc1ccccc1CN(Cc1ccc(C)cc1)C2=O
InChIInChI=1S/C27H34N2O4/c1-21-7-9-22(10-8-21)18-29-19-24-6-4-3-5-23(24)17-27(26(29)31)11-13-28(14-12-27)25(30)20-33-16-15-32-2/h3-10H,11-20H2,1-2H3
InChIKeyWAVFOVCKMCIALT-UHFFFAOYSA-N
XLogP3.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685438
2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685744
1'-[2-(4-chlorophenyl)acetyl]-2-ethylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685454
7-[2-(2-methoxyethoxy)acetyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one
CID 91920707
1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid
CID 159318496
1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131682418
1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685769
1'-[2-(2-methoxyethoxy)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734649
2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 119060112
1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155864804
2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72847825
2-methoxy-1-[8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 97449602

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The IUPAC name of 1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one (CID 155875277) is 1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one.
What is the SMILES notation for 1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The canonical SMILES for 1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one is COCCOCC(=O)N1CCC2(CC1)Cc1ccccc1CN(Cc1ccc(C)cc1)C2=O.
What is the InChIKey of 1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The InChIKey is WAVFOVCKMCIALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-21-7-9-22(10-8-21)18-29-19-24-6-4-3-5-23(24)17-27(26(29)31)11-13-28(14-12-27)25(30)20-33-16-15-32-2/h3-10H,11-20H2,1-2H3.
What are the key properties of 1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one has a molecular weight of 450.58 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one is sourced from PubChem (CID 155875277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).