1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone

C24H30N2O5 — CID 108545109

IUPAC1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCCN(C(=O)c3cc(OC)cc(OC)c3)CC2)cc1
InChIInChI=1S/C24H30N2O5/c1-4-31-20-8-6-18(7-9-20)14-23(27)25-10-5-11-26(13-12-25)24(28)19-15-21(29-2)17-22(16-19)30-3/h6-9,15-17H,4-5,10-14H2,1-3H3
InChIKeyQSYKARUZZSCNDF-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.02
Rot. Bonds7

About 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone

1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone (PubChem CID 108545109) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
PubChem CID108545109
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCCN(C(=O)c3cc(OC)cc(OC)c3)CC2)cc1
InChIInChI=1S/C24H30N2O5/c1-4-31-20-8-6-18(7-9-20)14-23(27)25-10-5-11-26(13-12-25)24(28)19-15-21(29-2)17-22(16-19)30-3/h6-9,15-17H,4-5,10-14H2,1-3H3
InChIKeyQSYKARUZZSCNDF-UHFFFAOYSA-N
XLogP3.02
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 32824583
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808925
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 108547165
1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108544568
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
2-(4-ethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 108569229
2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108547169
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816661
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543695

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone?
The IUPAC name of 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone (CID 108545109) is 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone is CCOc1ccc(CC(=O)N2CCCN(C(=O)c3cc(OC)cc(OC)c3)CC2)cc1.
What is the InChIKey of 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone?
The InChIKey is QSYKARUZZSCNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-4-31-20-8-6-18(7-9-20)14-23(27)25-10-5-11-26(13-12-25)24(28)19-15-21(29-2)17-22(16-19)30-3/h6-9,15-17H,4-5,10-14H2,1-3H3.
What are the key properties of 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone?
1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone has a molecular weight of 426.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 108545109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).