2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one

C18H26N2O5 — CID 108545734

IUPAC2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C18H26N2O5/c1-3-12(4-2)17(24)19-6-5-7-20(9-8-19)18(25)13-10-14(21)16(23)15(22)11-13/h10-12,21-23H,3-9H2,1-2H3
InChIKeyWGEXJYHAPHKAHI-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.91
Rot. Bonds4

About 2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one

2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 108545734) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID108545734
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C18H26N2O5/c1-3-12(4-2)17(24)19-6-5-7-20(9-8-19)18(25)13-10-14(21)16(23)15(22)11-13/h10-12,21-23H,3-9H2,1-2H3
InChIKeyWGEXJYHAPHKAHI-UHFFFAOYSA-N
XLogP1.91
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108544146
1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110807635
pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545747
3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
CID 108533814
2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one
CID 110347131
2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110807659
(2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545755
(3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543920
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110797926
5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one
CID 110801795
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone
CID 108544510
1-(azetidin-1-yl)-2-ethylpentan-1-one
CID 146417085

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one (CID 108545734) is 2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one is CCC(CC)C(=O)N1CCCN(C(=O)c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of 2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is WGEXJYHAPHKAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-3-12(4-2)17(24)19-6-5-7-20(9-8-19)18(25)13-10-14(21)16(23)15(22)11-13/h10-12,21-23H,3-9H2,1-2H3.
What are the key properties of 2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 350.42 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 108545734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).