1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one

C26H34N2O4 — CID 108547093

IUPAC1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
SMILESCCc1ccccc1OCC(=O)N1CCCN(C(=O)CCCOc2ccccc2C)CC1
InChIInChI=1S/C26H34N2O4/c1-3-22-11-5-7-13-24(22)32-20-26(30)28-16-9-15-27(17-18-28)25(29)14-8-19-31-23-12-6-4-10-21(23)2/h4-7,10-13H,3,8-9,14-20H2,1-2H3
InChIKeyBSTIIVIZNOMKOP-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.86
Rot. Bonds9

About 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one

1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one (PubChem CID 108547093) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
PubChem CID108547093
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
SMILESCCc1ccccc1OCC(=O)N1CCCN(C(=O)CCCOc2ccccc2C)CC1
InChIInChI=1S/C26H34N2O4/c1-3-22-11-5-7-13-24(22)32-20-26(30)28-16-9-15-27(17-18-28)25(29)14-8-19-31-23-12-6-4-10-21(23)2/h4-7,10-13H,3,8-9,14-20H2,1-2H3
InChIKeyBSTIIVIZNOMKOP-UHFFFAOYSA-N
XLogP3.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate
CID 110799178
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108536306
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019
4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547065
3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543385
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55563796
4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 2050274
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 60599847
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
N-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide
CID 138807084

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one?
The IUPAC name of 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one (CID 108547093) is 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one is CCc1ccccc1OCC(=O)N1CCCN(C(=O)CCCOc2ccccc2C)CC1.
What is the InChIKey of 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one?
The InChIKey is BSTIIVIZNOMKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-3-22-11-5-7-13-24(22)32-20-26(30)28-16-9-15-27(17-18-28)25(29)14-8-19-31-23-12-6-4-10-21(23)2/h4-7,10-13H,3,8-9,14-20H2,1-2H3.
What are the key properties of 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one?
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one has a molecular weight of 438.57 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one is sourced from PubChem (CID 108547093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).