1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione

C24H26ClN3O3 — CID 134010109

IUPAC1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
SMILESO=C(c1ccc(CN2C(=O)CCC2=O)cc1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H26ClN3O3/c25-21-8-4-18(5-9-21)16-26-12-1-13-27(15-14-26)24(31)20-6-2-19(3-7-20)17-28-22(29)10-11-23(28)30/h2-9H,1,10-17H2
InChIKeyZCSUTHUDGAYOSG-UHFFFAOYSA-N
MW439.94 g/mol
LogP3.34
Rot. Bonds5

About 1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione

1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 134010109) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
PubChem CID134010109
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
SMILESO=C(c1ccc(CN2C(=O)CCC2=O)cc1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H26ClN3O3/c25-21-8-4-18(5-9-21)16-26-12-1-13-27(15-14-26)24(31)20-6-2-19(3-7-20)17-28-22(29)10-11-23(28)30/h2-9H,1,10-17H2
InChIKeyZCSUTHUDGAYOSG-UHFFFAOYSA-N
XLogP3.34
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 24540069
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
CID 55685327
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 27799031
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 167938471
1-[[4-(piperazine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione;hydrochloride
CID 119401688
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123
2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 37016544
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
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 1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione (CID 134010109) is 1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione is O=C(c1ccc(CN2C(=O)CCC2=O)cc1)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione?
The InChIKey is ZCSUTHUDGAYOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c25-21-8-4-18(5-9-21)16-26-12-1-13-27(15-14-26)24(31)20-6-2-19(3-7-20)17-28-22(29)10-11-23(28)30/h2-9H,1,10-17H2.
What are the key properties of 1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione?
1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 439.94 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 134010109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).