2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione

C25H28ClN3O3 — CID 37016544

IUPAC2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(Cl)cc4)CC3)cc2C1=O
InChIInChI=1S/C25H28ClN3O3/c1-2-3-13-29-24(31)21-10-7-19(16-22(21)25(29)32)23(30)28-12-4-11-27(14-15-28)17-18-5-8-20(26)9-6-18/h5-10,16H,2-4,11-15,17H2,1H3
InChIKeyCKTCFDRHXOHTDL-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.08
Rot. Bonds6

About 2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione

2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione (PubChem CID 37016544) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
PubChem CID37016544
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(Cl)cc4)CC3)cc2C1=O
InChIInChI=1S/C25H28ClN3O3/c1-2-3-13-29-24(31)21-10-7-19(16-22(21)25(29)32)23(30)28-12-4-11-27(14-15-28)17-18-5-8-20(26)9-6-18/h5-10,16H,2-4,11-15,17H2,1H3
InChIKeyCKTCFDRHXOHTDL-UHFFFAOYSA-N
XLogP4.08
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 112799563
2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55556726
2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55848519
5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione
CID 27798954
2-butyl-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 55918032
2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide
CID 55841100
1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 134010109
2-butyl-5-[4-(methylamino)piperidine-1-carbonyl]isoindole-1,3-dione
CID 119563122
2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 3380293
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 87034454

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione (CID 37016544) is 2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione is CCCCN1C(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(Cl)cc4)CC3)cc2C1=O.
What is the InChIKey of 2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The InChIKey is CKTCFDRHXOHTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-2-3-13-29-24(31)21-10-7-19(16-22(21)25(29)32)23(30)28-12-4-11-27(14-15-28)17-18-5-8-20(26)9-6-18/h5-10,16H,2-4,11-15,17H2,1H3.
What are the key properties of 2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione has a molecular weight of 453.97 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 37016544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).