1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one

C21H22Cl2N2O4 — CID 108545500

IUPAC1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
SMILESCC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C21H22Cl2N2O4/c1-14(29-17-6-4-16(26)5-7-17)20(27)24-9-2-10-25(12-11-24)21(28)18-13-15(22)3-8-19(18)23/h3-8,13-14,26H,2,9-12H2,1H3
InChIKeyJYQKZHPYFBSQCQ-UHFFFAOYSA-N
MW437.32 g/mol
LogP3.84
Rot. Bonds4

About 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one

1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one (PubChem CID 108545500) has the molecular formula C21H22Cl2N2O4 and a molecular weight of 437.32 g/mol. Its IUPAC name is 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
PubChem CID108545500
Molecular FormulaC21H22Cl2N2O4
Molecular Weight437.32 g/mol
Exact Mass436.10
IUPAC Name1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
SMILESCC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C21H22Cl2N2O4/c1-14(29-17-6-4-16(26)5-7-17)20(27)24-9-2-10-25(12-11-24)21(28)18-13-15(22)3-8-19(18)23/h3-8,13-14,26H,2,9-12H2,1H3
InChIKeyJYQKZHPYFBSQCQ-UHFFFAOYSA-N
XLogP3.84
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one with MolForge

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Related Compounds

2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534102
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108544168
N-[1-(2,5-dichlorobenzoyl)piperidin-4-yl]-2-(4-hydroxyphenoxy)propanamide
CID 108551181
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544785
2-(4-chlorophenoxy)-1-[4-(3-hydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 108535959
1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108545543
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one
CID 108546756
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 108543875
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544923

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one?
The IUPAC name of 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one (CID 108545500) is 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one is CC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one?
The InChIKey is JYQKZHPYFBSQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4/c1-14(29-17-6-4-16(26)5-7-17)20(27)24-9-2-10-25(12-11-24)21(28)18-13-15(22)3-8-19(18)23/h3-8,13-14,26H,2,9-12H2,1H3.
What are the key properties of 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one?
1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one has a molecular weight of 437.32 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one is sourced from PubChem (CID 108545500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).