1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone

C23H28N2O3 — CID 108545578

IUPAC1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
SMILESCCOc1ccc(CC(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O3/c1-2-28-21-11-9-20(10-12-21)18-23(27)25-14-6-13-24(15-16-25)22(26)17-19-7-4-3-5-8-19/h3-5,7-12H,2,6,13-18H2,1H3
InChIKeyDHMQDULKGWAHGJ-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.93
Rot. Bonds6

About 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone

1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone (PubChem CID 108545578) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
PubChem CID108545578
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
SMILESCCOc1ccc(CC(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O3/c1-2-28-21-11-9-20(10-12-21)18-23(27)25-14-6-13-24(15-16-25)22(26)17-19-7-4-3-5-8-19/h3-5,7-12H,2,6,13-18H2,1H3
InChIKeyDHMQDULKGWAHGJ-UHFFFAOYSA-N
XLogP2.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
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-(4-ethoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077436
2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108547169
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543695
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 108547165
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-(azetidin-1-yl)-2-phenylethanone
CID 18670940
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]-2-phenylethanone?
The IUPAC name of 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone (CID 108545578) is 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone is CCOc1ccc(CC(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone?
The InChIKey is DHMQDULKGWAHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-2-28-21-11-9-20(10-12-21)18-23(27)25-14-6-13-24(15-16-25)22(26)17-19-7-4-3-5-8-19/h3-5,7-12H,2,6,13-18H2,1H3.
What are the key properties of 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone?
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone has a molecular weight of 380.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone is sourced from PubChem (CID 108545578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).