1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone

C19H28N2O4 — CID 138380623

IUPAC1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCCN(CC3COCCO3)CC2)c1
InChIInChI=1S/C19H28N2O4/c1-23-17-5-2-4-16(12-17)13-19(22)21-7-3-6-20(8-9-21)14-18-15-24-10-11-25-18/h2,4-5,12,18H,3,6-11,13-15H2,1H3
InChIKeyFMTMDWNKFUWCKU-UHFFFAOYSA-N
MW348.44 g/mol
LogP1.19
Rot. Bonds5

About 1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone

1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 138380623) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID138380623
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCCN(CC3COCCO3)CC2)c1
InChIInChI=1S/C19H28N2O4/c1-23-17-5-2-4-16(12-17)13-19(22)21-7-3-6-20(8-9-21)14-18-15-24-10-11-25-18/h2,4-5,12,18H,3,6-11,13-15H2,1H3
InChIKeyFMTMDWNKFUWCKU-UHFFFAOYSA-N
XLogP1.19
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone with MolForge

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Related Compounds

2-(3-methoxyphenyl)-1-(4-propyl-1,4-diazepan-1-yl)ethanone
CID 56822423
2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 47439819
1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797234
1-[4-[[(3S)-1,1-dioxothiolan-3-yl]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 100733502
2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 134708886
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110799563
2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 42861902
2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798155
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 57442714
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
ethyl 2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetate
CID 134032771

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone (CID 138380623) is 1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCCN(CC3COCCO3)CC2)c1.
What is the InChIKey of 1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is FMTMDWNKFUWCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-23-17-5-2-4-16(12-17)13-19(22)21-7-3-6-20(8-9-21)14-18-15-24-10-11-25-18/h2,4-5,12,18H,3,6-11,13-15H2,1H3.
What are the key properties of 1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 348.44 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 138380623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).