1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone

C15H21N3O3 — CID 91765635

IUPAC1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
SMILESCOCC(=O)N1CCCN(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C15H21N3O3/c1-21-12-15(20)18-8-2-7-17(9-10-18)14(19)11-13-3-5-16-6-4-13/h3-6H,2,7-12H2,1H3
InChIKeyXLPCADPXKSYEAH-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.33
Rot. Bonds4

About 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone

1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone (PubChem CID 91765635) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
PubChem CID91765635
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
SMILESCOCC(=O)N1CCCN(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C15H21N3O3/c1-21-12-15(20)18-8-2-7-17(9-10-18)14(19)11-13-3-5-16-6-4-13/h3-6H,2,7-12H2,1H3
InChIKeyXLPCADPXKSYEAH-UHFFFAOYSA-N
XLogP0.33
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 63308156
1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone
CID 91781163
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 43501406
1-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyethanone
CID 60712313
2-(3,4-dimethoxyphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547964
formic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 154916924
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547860
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
1-(4-aminopiperidin-1-yl)-2-pyridin-4-ylethanone
CID 16793351
2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 137338463
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 108536457
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone (CID 91765635) is 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone is COCC(=O)N1CCCN(C(=O)Cc2ccncc2)CC1.
What is the InChIKey of 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is XLPCADPXKSYEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-21-12-15(20)18-8-2-7-17(9-10-18)14(19)11-13-3-5-16-6-4-13/h3-6H,2,7-12H2,1H3.
What are the key properties of 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone?
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 291.35 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 91765635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).