1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one

C18H26N2O5 — CID 110805814

IUPAC1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2c(OC)cc(OC)cc2OC)CC1
InChIInChI=1S/C18H26N2O5/c1-5-16(21)19-7-6-8-20(10-9-19)18(22)17-14(24-3)11-13(23-2)12-15(17)25-4/h11-12H,5-10H2,1-4H3
InChIKeySDDYQJWAOLJKKK-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.80
Rot. Bonds5

About 1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110805814) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110805814
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2c(OC)cc(OC)cc2OC)CC1
InChIInChI=1S/C18H26N2O5/c1-5-16(21)19-7-6-8-20(10-9-19)18(22)17-14(24-3)11-13(23-2)12-15(17)25-4/h11-12H,5-10H2,1-4H3
InChIKeySDDYQJWAOLJKKK-UHFFFAOYSA-N
XLogP1.80
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800904
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 32823717
1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805791
1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110805906
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110799749
1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805793
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
1H-pyrrol-3-yl-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 110815460
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110797926
ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808976
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61140461

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 110805814) is 1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)c2c(OC)cc(OC)cc2OC)CC1.
What is the InChIKey of 1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is SDDYQJWAOLJKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-5-16(21)19-7-6-8-20(10-9-19)18(22)17-14(24-3)11-13(23-2)12-15(17)25-4/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 350.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110805814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).