2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone

C24H32N2O3 — CID 55918427

IUPAC2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
SMILESCCC(C)c1ccccc1OCC(=O)N1CCCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H32N2O3/c1-4-19(2)22-8-5-6-9-23(22)29-18-24(27)26-15-7-14-25(16-17-26)20-10-12-21(28-3)13-11-20/h5-6,8-13,19H,4,7,14-18H2,1-3H3
InChIKeyILUGQICLUJNIAO-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.33
Rot. Bonds7

About 2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone

2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 55918427) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
PubChem CID55918427
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
SMILESCCC(C)c1ccccc1OCC(=O)N1CCCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H32N2O3/c1-4-19(2)22-8-5-6-9-23(22)29-18-24(27)26-15-7-14-25(16-17-26)20-10-12-21(28-3)13-11-20/h5-6,8-13,19H,4,7,14-18H2,1-3H3
InChIKeyILUGQICLUJNIAO-UHFFFAOYSA-N
XLogP4.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2677305
2-(2-methoxyphenoxy)-1-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078931
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55918533
2-(2-butan-2-ylphenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 154743326
2-[4-[2-(2-butan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86891172
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxybenzoate
CID 7261551
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one
CID 55918821
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810

Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone (CID 55918427) is 2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone is CCC(C)c1ccccc1OCC(=O)N1CCCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is ILUGQICLUJNIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-4-19(2)22-8-5-6-9-23(22)29-18-24(27)26-15-7-14-25(16-17-26)20-10-12-21(28-3)13-11-20/h5-6,8-13,19H,4,7,14-18H2,1-3H3.
What are the key properties of 2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 396.53 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 55918427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).