1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone

C19H26N2O3 — CID 110798942

IUPAC1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)C3CCC3)CC2)cc1
InChIInChI=1S/C19H26N2O3/c1-15-6-8-17(9-7-15)24-14-18(22)20-10-3-11-21(13-12-20)19(23)16-4-2-5-16/h6-9,16H,2-5,10-14H2,1H3
InChIKeyLNCDXONEZTTXJX-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.23
Rot. Bonds4

About 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone

1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 110798942) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID110798942
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)C3CCC3)CC2)cc1
InChIInChI=1S/C19H26N2O3/c1-15-6-8-17(9-7-15)24-14-18(22)20-10-3-11-21(13-12-20)19(23)16-4-2-5-16/h6-9,16H,2-5,10-14H2,1H3
InChIKeyLNCDXONEZTTXJX-UHFFFAOYSA-N
XLogP2.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
2-(4-ethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134026639
(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542
2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 138380921
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 108547925
2-[4-(4-methylphenoxy)phenoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 56551157
1-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55630806
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 34178153
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749781

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone (CID 110798942) is 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCCN(C(=O)C3CCC3)CC2)cc1.
What is the InChIKey of 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is LNCDXONEZTTXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-15-6-8-17(9-7-15)24-14-18(22)20-10-3-11-21(13-12-20)19(23)16-4-2-5-16/h6-9,16H,2-5,10-14H2,1H3.
What are the key properties of 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 330.43 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 110798942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).