4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one

C20H33N2O2+ — CID 9118292

IUPAC4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one
SMILESC[NH+]1CCCN(C(=O)CCCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C20H32N2O2/c1-20(2,3)17-8-10-18(11-9-17)24-16-5-7-19(23)22-13-6-12-21(4)14-15-22/h8-11H,5-7,12-16H2,1-4H3/p+1
InChIKeyGVWTVCBVNCILQF-UHFFFAOYSA-O
MW333.50 g/mol
LogP1.89
Rot. Bonds5

About 4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one

4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one (PubChem CID 9118292) has the molecular formula C20H33N2O2+ and a molecular weight of 333.50 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one
PubChem CID9118292
Molecular FormulaC20H33N2O2+
Molecular Weight333.50 g/mol
Exact Mass333.25
IUPAC Name4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one
SMILESC[NH+]1CCCN(C(=O)CCCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C20H32N2O2/c1-20(2,3)17-8-10-18(11-9-17)24-16-5-7-19(23)22-13-6-12-21(4)14-15-22/h8-11H,5-7,12-16H2,1-4H3/p+1
InChIKeyGVWTVCBVNCILQF-UHFFFAOYSA-O
XLogP1.89
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 19173677
1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one
CID 108546968
1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536229
4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546973
4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546967
4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one
CID 166191715
4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546982
4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546976
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one
CID 108569080
4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one
CID 108536225

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one?
The IUPAC name of 4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one (CID 9118292) is 4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one?
The canonical SMILES for 4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one is C[NH+]1CCCN(C(=O)CCCOc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one?
The InChIKey is GVWTVCBVNCILQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H32N2O2/c1-20(2,3)17-8-10-18(11-9-17)24-16-5-7-19(23)22-13-6-12-21(4)14-15-22/h8-11H,5-7,12-16H2,1-4H3/p+1.
What are the key properties of 4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one?
4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one has a molecular weight of 333.50 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one is sourced from PubChem (CID 9118292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).