2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide

C12H23N3O4 — CID 54998306

IUPAC2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide
SMILESCOCC(O)CN(C)C(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C12H23N3O4/c1-14(8-10(16)9-19-2)11(17)12(18)15-6-3-4-13-5-7-15/h10,13,16H,3-9H2,1-2H3
InChIKeyPSRNFAUHDVZLTC-UHFFFAOYSA-N
MW273.33 g/mol
LogP-1.73
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide

2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide (PubChem CID 54998306) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide
PubChem CID54998306
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide
SMILESCOCC(O)CN(C)C(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C12H23N3O4/c1-14(8-10(16)9-19-2)11(17)12(18)15-6-3-4-13-5-7-15/h10,13,16H,3-9H2,1-2H3
InChIKeyPSRNFAUHDVZLTC-UHFFFAOYSA-N
XLogP-1.73
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-1.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
CID 60890278
N-(cyclopentylmethyl)-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide
CID 55249454
2-(1,4-diazepan-1-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-2-oxoacetamide
CID 43374352
2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide
CID 112663025
2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 43565765
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-2-oxo-2-piperazin-1-ylacetamide
CID 113467944
N-methyl-2-oxo-2-piperazin-1-yl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 63209113
N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide
CID 61439635
N,N-bis(2-amino-2-oxoethyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 62922120
N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-piperidin-4-yloxyacetamide
CID 55252350
1-(1,4-diazepan-1-yl)-2-[4-(dimethylamino)piperidin-1-yl]ethane-1,2-dione
CID 43586358
N-(2-hydroxy-3-methoxypropyl)-N,2-dimethyl-2-piperidin-3-ylpropanamide
CID 83200036

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide (CID 54998306) is 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide is COCC(O)CN(C)C(=O)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide?
The InChIKey is PSRNFAUHDVZLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-14(8-10(16)9-19-2)11(17)12(18)15-6-3-4-13-5-7-15/h10,13,16H,3-9H2,1-2H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide has a molecular weight of 273.33 g/mol, XLogP of -1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide is sourced from PubChem (CID 54998306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).