2-[4-(oxan-2-yloxy)butyl]propanediamide

C12H22N2O4 — CID 67822555

IUPAC2-[4-(oxan-2-yloxy)butyl]propanediamide
SMILESNC(=O)C(CCCCOC1CCCCO1)C(N)=O
InChIInChI=1S/C12H22N2O4/c13-11(15)9(12(14)16)5-1-3-7-17-10-6-2-4-8-18-10/h9-10H,1-8H2,(H2,13,15)(H2,14,16)
InChIKeyKAEBQDZRBJMVKM-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.29
Rot. Bonds8

About 2-[4-(oxan-2-yloxy)butyl]propanediamide

2-[4-(oxan-2-yloxy)butyl]propanediamide (PubChem CID 67822555) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[4-(oxan-2-yloxy)butyl]propanediamide.

Molecular Properties

Compound Name2-[4-(oxan-2-yloxy)butyl]propanediamide
PubChem CID67822555
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[4-(oxan-2-yloxy)butyl]propanediamide
SMILESNC(=O)C(CCCCOC1CCCCO1)C(N)=O
InChIInChI=1S/C12H22N2O4/c13-11(15)9(12(14)16)5-1-3-7-17-10-6-2-4-8-18-10/h9-10H,1-8H2,(H2,13,15)(H2,14,16)
InChIKeyKAEBQDZRBJMVKM-UHFFFAOYSA-N
XLogP0.29
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(oxan-2-yloxy)hexanoic acid
CID 146471509
N,N'-bis(2-aminoethyl)-2-[6-(oxan-2-yloxy)hexyl]propanediamide
CID 59422079
2-(6-methylheptoxy)oxane
CID 139685112
2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
(3S)-8-(oxan-2-yloxy)octane-1,3-diol
CID 11831727
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
6-amino-2-[3-(oxan-2-yloxy)propyl]hexan-1-ol
CID 14986683
[1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate
CID 118168910
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
12-(oxan-2-yloxy)dodecan-1-amine
CID 170028710

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-2-yloxy)butyl]propanediamide?
The IUPAC name of 2-[4-(oxan-2-yloxy)butyl]propanediamide (CID 67822555) is 2-[4-(oxan-2-yloxy)butyl]propanediamide.
What is the SMILES notation for 2-[4-(oxan-2-yloxy)butyl]propanediamide?
The canonical SMILES for 2-[4-(oxan-2-yloxy)butyl]propanediamide is NC(=O)C(CCCCOC1CCCCO1)C(N)=O.
What is the InChIKey of 2-[4-(oxan-2-yloxy)butyl]propanediamide?
The InChIKey is KAEBQDZRBJMVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c13-11(15)9(12(14)16)5-1-3-7-17-10-6-2-4-8-18-10/h9-10H,1-8H2,(H2,13,15)(H2,14,16).
What are the key properties of 2-[4-(oxan-2-yloxy)butyl]propanediamide?
2-[4-(oxan-2-yloxy)butyl]propanediamide has a molecular weight of 258.32 g/mol, XLogP of 0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-2-yloxy)butyl]propanediamide is sourced from PubChem (CID 67822555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).