1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone

C20H24N4O4 — CID 134704357

IUPAC1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone
SMILESCOc1cccc(OCC(=O)N2CCCN(C(=O)c3cccc(N)n3)CC2)c1
InChIInChI=1S/C20H24N4O4/c1-27-15-5-2-6-16(13-15)28-14-19(25)23-9-4-10-24(12-11-23)20(26)17-7-3-8-18(21)22-17/h2-3,5-8,13H,4,9-12,14H2,1H3,(H2,21,22)
InChIKeyABQGVGDKRMXELI-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.43
Rot. Bonds5

About 1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone

1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone (PubChem CID 134704357) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone
PubChem CID134704357
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone
SMILESCOc1cccc(OCC(=O)N2CCCN(C(=O)c3cccc(N)n3)CC2)c1
InChIInChI=1S/C20H24N4O4/c1-27-15-5-2-6-16(13-15)28-14-19(25)23-9-4-10-24(12-11-23)20(26)17-7-3-8-18(21)22-17/h2-3,5-8,13H,4,9-12,14H2,1H3,(H2,21,22)
InChIKeyABQGVGDKRMXELI-UHFFFAOYSA-N
XLogP1.43
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone with MolForge

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Related Compounds

2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809812
3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate
CID 2050396
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
6-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid
CID 119182748
2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343448
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110645731
2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344106
2-(3-methoxyphenoxy)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride
CID 71782662
2-(3-methoxyphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124574816
1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 112978566
(6-amino-2-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 62239740

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone (CID 134704357) is 1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone is COc1cccc(OCC(=O)N2CCCN(C(=O)c3cccc(N)n3)CC2)c1.
What is the InChIKey of 1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone?
The InChIKey is ABQGVGDKRMXELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-27-15-5-2-6-16(13-15)28-14-19(25)23-9-4-10-24(12-11-23)20(26)17-7-3-8-18(21)22-17/h2-3,5-8,13H,4,9-12,14H2,1H3,(H2,21,22).
What are the key properties of 1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone?
1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone has a molecular weight of 384.44 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone is sourced from PubChem (CID 134704357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).