2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide

C22H23Cl2N3O3 — CID 166195242

IUPAC2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCCN(C(=O)c2ccccc2C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H23Cl2N3O3/c1-25-20(28)14-26-9-4-10-27(12-11-26)22(30)17-6-3-2-5-16(17)21(29)15-7-8-18(23)19(24)13-15/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,25,28)
InChIKeyRPQKVTHJCQHNET-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.12
Rot. Bonds5

About 2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide

2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide (PubChem CID 166195242) has the molecular formula C22H23Cl2N3O3 and a molecular weight of 448.35 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide
PubChem CID166195242
Molecular FormulaC22H23Cl2N3O3
Molecular Weight448.35 g/mol
Exact Mass447.11
IUPAC Name2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCCN(C(=O)c2ccccc2C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H23Cl2N3O3/c1-25-20(28)14-26-9-4-10-27(12-11-26)22(30)17-6-3-2-5-16(17)21(29)15-7-8-18(23)19(24)13-15/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,25,28)
InChIKeyRPQKVTHJCQHNET-UHFFFAOYSA-N
XLogP3.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide 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

3,4-dichloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 78803732
N-cyclopropyl-2-[4-[2-(3,4-dimethylbenzoyl)benzoyl]piperazin-1-yl]acetamide
CID 36936549
2-[4-(2-bromobenzoyl)piperazin-1-yl]-N-methylacetamide
CID 47110835
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
[2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride
CID 119423120
[4-(2-chlorobenzoyl)piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 39711919
2-[4-[2-[(2,4-dichlorophenyl)methoxy]benzoyl]piperazin-1-yl]-N-methylacetamide
CID 78801291
N-butyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]acetamide
CID 35357599
2-[4-[2-(4-bromobenzoyl)benzoyl]piperazin-1-yl]-N-propylacetamide
CID 36918078
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 35372589
(4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone
CID 78842575
[2-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 19325537

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide (CID 166195242) is 2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide is CNC(=O)CN1CCCN(C(=O)c2ccccc2C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide?
The InChIKey is RPQKVTHJCQHNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3/c1-25-20(28)14-26-9-4-10-27(12-11-26)22(30)17-6-3-2-5-16(17)21(29)15-7-8-18(23)19(24)13-15/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,25,28).
What are the key properties of 2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide?
2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide has a molecular weight of 448.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide is sourced from PubChem (CID 166195242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).