2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide

C27H32N4O4 — CID 55631626

IUPAC2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1
InChIInChI=1S/C27H32N4O4/c1-3-29(4-2)24(32)19-28-13-8-14-30(16-15-28)25(33)21-10-7-9-20(17-21)18-31-26(34)22-11-5-6-12-23(22)27(31)35/h5-7,9-12,17H,3-4,8,13-16,18-19H2,1-2H3
InChIKeyJAARBIPPSXLMDS-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.50
Rot. Bonds7

About 2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide

2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide (PubChem CID 55631626) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
PubChem CID55631626
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1
InChIInChI=1S/C27H32N4O4/c1-3-29(4-2)24(32)19-28-13-8-14-30(16-15-28)25(33)21-10-7-9-20(17-21)18-31-26(34)22-11-5-6-12-23(22)27(31)35/h5-7,9-12,17H,3-4,8,13-16,18-19H2,1-2H3
InChIKeyJAARBIPPSXLMDS-UHFFFAOYSA-N
XLogP2.50
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 136576533
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide
CID 55631894
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 60585129
2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride
CID 119562797
2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
CID 55911936
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 78850554
N,N-diethyl-2-[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55829907
2-[4-(2-amino-3-phenylpropanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 119844043
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 55830153
2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione
CID 55497895

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide (CID 55631626) is 2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1CCCN(C(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1.
What is the InChIKey of 2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The InChIKey is JAARBIPPSXLMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-3-29(4-2)24(32)19-28-13-8-14-30(16-15-28)25(33)21-10-7-9-20(17-21)18-31-26(34)22-11-5-6-12-23(22)27(31)35/h5-7,9-12,17H,3-4,8,13-16,18-19H2,1-2H3.
What are the key properties of 2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide has a molecular weight of 476.58 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 55631626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).