[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone

C21H22Cl2N2O3 — CID 108545969

IUPAC[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)c3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C21H22Cl2N2O3/c1-2-28-17-7-4-15(5-8-17)20(26)24-10-3-11-25(13-12-24)21(27)18-14-16(22)6-9-19(18)23/h4-9,14H,2-3,10-13H2,1H3
InChIKeyIVSWUHQGUQGMTK-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.38
Rot. Bonds4

About [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone

[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone (PubChem CID 108545969) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
PubChem CID108545969
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)c3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C21H22Cl2N2O3/c1-2-28-17-7-4-15(5-8-17)20(26)24-10-3-11-25(13-12-24)21(27)18-14-16(22)6-9-19(18)23/h4-9,14H,2-3,10-13H2,1H3
InChIKeyIVSWUHQGUQGMTK-UHFFFAOYSA-N
XLogP4.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 108543875
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 108545116
[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 55748983
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
[2-(5-chloro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone
CID 4296379
(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816656
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108536545
1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride
CID 119417655
1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547420
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
[4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 167851258

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone (CID 108545969) is [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)N2CCCN(C(=O)c3cc(Cl)ccc3Cl)CC2)cc1.
What is the InChIKey of [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone?
The InChIKey is IVSWUHQGUQGMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c1-2-28-17-7-4-15(5-8-17)20(26)24-10-3-11-25(13-12-24)21(27)18-14-16(22)6-9-19(18)23/h4-9,14H,2-3,10-13H2,1H3.
What are the key properties of [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone?
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone has a molecular weight of 421.32 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 108545969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).