1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

C18H24Cl2N2O2 — CID 110799323

IUPAC1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H24Cl2N2O2/c1-18(2,3)12-16(23)21-7-4-8-22(10-9-21)17(24)14-6-5-13(19)11-15(14)20/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyYIEYCTAHAMWQRI-UHFFFAOYSA-N
MW371.31 g/mol
LogP4.10
Rot. Bonds2

About 1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 110799323) has the molecular formula C18H24Cl2N2O2 and a molecular weight of 371.31 g/mol. Its IUPAC name is 1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
PubChem CID110799323
Molecular FormulaC18H24Cl2N2O2
Molecular Weight371.31 g/mol
Exact Mass370.12
IUPAC Name1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H24Cl2N2O2/c1-18(2,3)12-16(23)21-7-4-8-22(10-9-21)17(24)14-6-5-13(19)11-15(14)20/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyYIEYCTAHAMWQRI-UHFFFAOYSA-N
XLogP4.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one 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

1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 71161347
3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate
CID 2050573
4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811718
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110603511
methyl 4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817882
1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547420
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108570061
(2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809203
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 108569544
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364942
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809491

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (CID 110799323) is 1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is YIEYCTAHAMWQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N2O2/c1-18(2,3)12-16(23)21-7-4-8-22(10-9-21)17(24)14-6-5-13(19)11-15(14)20/h5-6,11H,4,7-10,12H2,1-3H3.
What are the key properties of 1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 371.31 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 110799323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).