1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone

C23H28N2O5 — CID 108546801

IUPAC1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCCN(C(=O)c3cc(O)cc(O)c3)CC2)c1C
InChIInChI=1S/C23H28N2O5/c1-15-5-6-16(2)22(17(15)3)30-14-21(28)24-7-4-8-25(10-9-24)23(29)18-11-19(26)13-20(27)12-18/h5-6,11-13,26-27H,4,7-10,14H2,1-3H3
InChIKeyYZJMSLOEAOGGGM-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.78
Rot. Bonds4

About 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone

1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone (PubChem CID 108546801) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
PubChem CID108546801
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCCN(C(=O)c3cc(O)cc(O)c3)CC2)c1C
InChIInChI=1S/C23H28N2O5/c1-15-5-6-16(2)22(17(15)3)30-14-21(28)24-7-4-8-25(10-9-24)23(29)18-11-19(26)13-20(27)12-18/h5-6,11-13,26-27H,4,7-10,14H2,1-3H3
InChIKeyYZJMSLOEAOGGGM-UHFFFAOYSA-N
XLogP2.78
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 108533513
N-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108553287
2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108534589
1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535906
2-[2,6-dimethyl-4-(piperazine-1-carbonyl)phenoxy]-1-piperidin-1-ylethanone
CID 119401934
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 108536017
1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 108547664
2-[2,6-dimethyl-4-(piperazine-1-carbonyl)phenoxy]-1-piperidin-1-ylethanone;hydrochloride
CID 119401933
2-(2,4-dichlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108536095
(3,5-dihydroxyphenyl)-pyrrolidin-1-ylmethanone
CID 103891305
3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535996
4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108535966

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?
The IUPAC name of 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone (CID 108546801) is 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone is Cc1ccc(C)c(OCC(=O)N2CCCN(C(=O)c3cc(O)cc(O)c3)CC2)c1C.
What is the InChIKey of 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?
The InChIKey is YZJMSLOEAOGGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-15-5-6-16(2)22(17(15)3)30-14-21(28)24-7-4-8-25(10-9-24)23(29)18-11-19(26)13-20(27)12-18/h5-6,11-13,26-27H,4,7-10,14H2,1-3H3.
What are the key properties of 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?
1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone has a molecular weight of 412.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone is sourced from PubChem (CID 108546801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).