1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one

C19H28N2O4 — CID 108547165

IUPAC1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
SMILESCCOc1ccc(CC(=O)N2CCCN(C(=O)CCOC)CC2)cc1
InChIInChI=1S/C19H28N2O4/c1-3-25-17-7-5-16(6-8-17)15-19(23)21-11-4-10-20(12-13-21)18(22)9-14-24-2/h5-8H,3-4,9-15H2,1-2H3
InChIKeySXGNBERPCPSVSO-UHFFFAOYSA-N
MW348.44 g/mol
LogP1.73
Rot. Bonds7

About 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one

1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one (PubChem CID 108547165) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
PubChem CID108547165
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
SMILESCCOc1ccc(CC(=O)N2CCCN(C(=O)CCOC)CC2)cc1
InChIInChI=1S/C19H28N2O4/c1-3-25-17-7-5-16(6-8-17)15-19(23)21-11-4-10-20(12-13-21)18(22)9-14-24-2/h5-8H,3-4,9-15H2,1-2H3
InChIKeySXGNBERPCPSVSO-UHFFFAOYSA-N
XLogP1.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
3-methoxy-1-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 108534028
ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808925
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546051
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543695
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547153
1-(4-aminopiperazin-1-yl)-2-(4-ethoxyphenyl)ethanone
CID 82365897
ethyl 4-[2-(4-ethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 78784884
1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108545109
2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108547169
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one (CID 108547165) is 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one is CCOc1ccc(CC(=O)N2CCCN(C(=O)CCOC)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one?
The InChIKey is SXGNBERPCPSVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-3-25-17-7-5-16(6-8-17)15-19(23)21-11-4-10-20(12-13-21)18(22)9-14-24-2/h5-8H,3-4,9-15H2,1-2H3.
What are the key properties of 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one?
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one has a molecular weight of 348.44 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 108547165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).