2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone

C23H28N2O — CID 86955627

IUPAC2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(N2CCCN(C(=O)CC3CCc4ccccc43)CC2)cc1
InChIInChI=1S/C23H28N2O/c1-18-7-11-21(12-8-18)24-13-4-14-25(16-15-24)23(26)17-20-10-9-19-5-2-3-6-22(19)20/h2-3,5-8,11-12,20H,4,9-10,13-17H2,1H3
InChIKeyINMSQPRFEROBPP-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.15
Rot. Bonds3

About 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone

2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 86955627) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
PubChem CID86955627
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(N2CCCN(C(=O)CC3CCc4ccccc43)CC2)cc1
InChIInChI=1S/C23H28N2O/c1-18-7-11-21(12-8-18)24-13-4-14-25(16-15-24)23(26)17-20-10-9-19-5-2-3-6-22(19)20/h2-3,5-8,11-12,20H,4,9-10,13-17H2,1H3
InChIKeyINMSQPRFEROBPP-UHFFFAOYSA-N
XLogP4.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 97124240
2-cyclohexyl-1-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]ethanone
CID 86955748
2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 138809140
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 125175375
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 134704505
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 86955427
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone
CID 26394370
1-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]piperidine-4-carboxylic acid
CID 124702036
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 84588598
(3S)-1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 119174002
N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 99806939
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone
CID 86955690

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone (CID 86955627) is 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone is Cc1ccc(N2CCCN(C(=O)CC3CCc4ccccc43)CC2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is INMSQPRFEROBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-18-7-11-21(12-8-18)24-13-4-14-25(16-15-24)23(26)17-20-10-9-19-5-2-3-6-22(19)20/h2-3,5-8,11-12,20H,4,9-10,13-17H2,1H3.
What are the key properties of 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone?
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 348.49 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 86955627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).