1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone

C19H26N2O3 — CID 110797836

IUPAC1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C19H26N2O3/c22-18(15-24-17-9-2-1-3-10-17)20-11-6-12-21(14-13-20)19(23)16-7-4-5-8-16/h1-3,9-10,16H,4-8,11-15H2
InChIKeyHIXPHCXXXHBSLB-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.32
Rot. Bonds4

About 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone

1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone (PubChem CID 110797836) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
PubChem CID110797836
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C19H26N2O3/c22-18(15-24-17-9-2-1-3-10-17)20-11-6-12-21(14-13-20)19(23)16-7-4-5-8-16/h1-3,9-10,16H,4-8,11-15H2
InChIKeyHIXPHCXXXHBSLB-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55630806
1-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 119166473
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 110798942
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 110364757
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108544654
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 60579640
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108546365
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 138380921
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108534050

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone (CID 110797836) is 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The InChIKey is HIXPHCXXXHBSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c22-18(15-24-17-9-2-1-3-10-17)20-11-6-12-21(14-13-20)19(23)16-7-4-5-8-16/h1-3,9-10,16H,4-8,11-15H2.
What are the key properties of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone has a molecular weight of 330.43 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 110797836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).