N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

C21H21Cl2N3O3 — CID 108545003

IUPACN-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CCCN(C(=O)c2cc(Cl)ccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C21H21Cl2N3O3/c22-16-7-8-18(23)17(13-16)21(29)26-10-4-9-25(11-12-26)19(27)14-24-20(28)15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12,14H2,(H,24,28)
InChIKeyCFTDEMUZEAPWKW-UHFFFAOYSA-N
MW434.32 g/mol
LogP3.10
Rot. Bonds4

About N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 108545003) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
PubChem CID108545003
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC NameN-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CCCN(C(=O)c2cc(Cl)ccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C21H21Cl2N3O3/c22-16-7-8-18(23)17(13-16)21(29)26-10-4-9-25(11-12-26)19(27)14-24-20(28)15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12,14H2,(H,24,28)
InChIKeyCFTDEMUZEAPWKW-UHFFFAOYSA-N
XLogP3.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dichloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 70640697
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2560876
N-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 38480247
N-[2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 108543980
4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 112815473
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone
CID 108547390
N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 108544969
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 110807717
1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547420
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615888
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-phenylbenzamide
CID 25166103

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 108545003) is N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is O=C(NCC(=O)N1CCCN(C(=O)c2cc(Cl)ccc2Cl)CC1)c1ccccc1.
What is the InChIKey of N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The InChIKey is CFTDEMUZEAPWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3/c22-16-7-8-18(23)17(13-16)21(29)26-10-4-9-25(11-12-26)19(27)14-24-20(28)15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12,14H2,(H,24,28).
What are the key properties of N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 434.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 108545003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).