2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone

C12H23N3O3 — CID 56751090

IUPAC2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C12H23N3O3/c1-13(2)9-11(16)14-5-4-6-15(8-7-14)12(17)10-18-3/h4-10H2,1-3H3
InChIKeyWKHVBOMQPANVOK-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.74
Rot. Bonds4

About 2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone

2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 56751090) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
PubChem CID56751090
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C12H23N3O3/c1-13(2)9-11(16)14-5-4-6-15(8-7-14)12(17)10-18-3/h4-10H2,1-3H3
InChIKeyWKHVBOMQPANVOK-UHFFFAOYSA-N
XLogP-0.74
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyethanone
CID 60712313
4-(2-methoxyacetyl)-N,N-dimethylpiperazine-1-carboxamide
CID 60757389
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841
2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108543731
1-(azetidin-1-yl)-2-[methoxy(methyl)amino]ethanone
CID 131224479
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(propan-2-ylamino)ethanone
CID 54872189
1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione
CID 54876612
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 61277558
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 60947029
2-(dimethylamino)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 59553868
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998
2-(dimethylamino)-1-piperazin-1-ylethanone
CID 16770302

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone (CID 56751090) is 2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone is COCC(=O)N1CCCN(C(=O)CN(C)C)CC1.
What is the InChIKey of 2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is WKHVBOMQPANVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-13(2)9-11(16)14-5-4-6-15(8-7-14)12(17)10-18-3/h4-10H2,1-3H3.
What are the key properties of 2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone?
2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 257.33 g/mol, XLogP of -0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 56751090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).