[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone

C23H28N2O5 — CID 108543772

IUPAC[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C23H28N2O5/c1-4-30-19-9-6-17(7-10-19)22(26)24-12-5-13-25(15-14-24)23(27)18-8-11-20(28-2)21(16-18)29-3/h6-11,16H,4-5,12-15H2,1-3H3
InChIKeyXTPPJYQCXMJXDE-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.09
Rot. Bonds6

About [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone

[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone (PubChem CID 108543772) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
PubChem CID108543772
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C23H28N2O5/c1-4-30-19-9-6-17(7-10-19)22(26)24-12-5-13-25(15-14-24)23(27)18-8-11-20(28-2)21(16-18)29-3/h6-11,16H,4-5,12-15H2,1-3H3
InChIKeyXTPPJYQCXMJXDE-UHFFFAOYSA-N
XLogP3.09
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108543796
(4-aminophenyl)-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 108934968
(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816656
(4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone
CID 47085264
1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone
CID 119415903
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
N-[3-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108545962
N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-4-ethoxybenzenesulfonamide
CID 108563446

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone (CID 108543772) is [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone?
The InChIKey is XTPPJYQCXMJXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-4-30-19-9-6-17(7-10-19)22(26)24-12-5-13-25(15-14-24)23(27)18-8-11-20(28-2)21(16-18)29-3/h6-11,16H,4-5,12-15H2,1-3H3.
What are the key properties of [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone?
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone has a molecular weight of 412.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 108543772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).