1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione

C12H22N2O3 — CID 64884105

IUPAC1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCOCCCN1CCC(=O)NC(C(C)C)C1=O
InChIInChI=1S/C12H22N2O3/c1-9(2)11-12(16)14(6-4-8-17-3)7-5-10(15)13-11/h9,11H,4-8H2,1-3H3,(H,13,15)
InChIKeySZRJXSBTYVEUDK-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.40
Rot. Bonds5

About 1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione

1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 64884105) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID64884105
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCOCCCN1CCC(=O)NC(C(C)C)C1=O
InChIInChI=1S/C12H22N2O3/c1-9(2)11-12(16)14(6-4-8-17-3)7-5-10(15)13-11/h9,11H,4-8H2,1-3H3,(H,13,15)
InChIKeySZRJXSBTYVEUDK-UHFFFAOYSA-N
XLogP0.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione
CID 82947185
3-cyclohexyl-1-(3-methoxypropyl)-1,4-diazepane-2,5-dione
CID 64882470
1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 103017037
1-[2-(3-methoxypropoxy)ethyl]-3-propan-2-ylpiperazine-2,5-dione
CID 103184685
3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione
CID 64967515
1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 79205747
3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327141
1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione
CID 64967329
3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione
CID 106433087
1-(3-methoxypropyl)-3-methylpiperazin-2-one
CID 63608171
3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione
CID 64882558
1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64883719

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (CID 64884105) is 1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is COCCCN1CCC(=O)NC(C(C)C)C1=O.
What is the InChIKey of 1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is SZRJXSBTYVEUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(2)11-12(16)14(6-4-8-17-3)7-5-10(15)13-11/h9,11H,4-8H2,1-3H3,(H,13,15).
What are the key properties of 1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 242.32 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64884105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).