1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane

C20H41N3O3 — CID 177209805

IUPAC1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane
SMILESCC.CCC.CCC(=O)N1CCN(C(=O)CC)CCN(C(=O)CC)CC1
InChIInChI=1S/C15H27N3O3.C3H8.C2H6/c1-4-13(19)16-7-9-17(14(20)5-2)11-12-18(10-8-16)15(21)6-3;1-3-2;1-2/h4-12H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeySRHCGQPPLNGTFX-UHFFFAOYSA-N
MW371.57 g/mol
LogP3.16
Rot. Bonds3

About 1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane

1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane (PubChem CID 177209805) has the molecular formula C20H41N3O3 and a molecular weight of 371.57 g/mol. Its IUPAC name is 1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane.

Molecular Properties

Compound Name1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane
PubChem CID177209805
Molecular FormulaC20H41N3O3
Molecular Weight371.57 g/mol
Exact Mass371.31
IUPAC Name1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane
SMILESCC.CCC.CCC(=O)N1CCN(C(=O)CC)CCN(C(=O)CC)CC1
InChIInChI=1S/C15H27N3O3.C3H8.C2H6/c1-4-13(19)16-7-9-17(14(20)5-2)11-12-18(10-8-16)15(21)6-3;1-3-2;1-2/h4-12H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeySRHCGQPPLNGTFX-UHFFFAOYSA-N
XLogP3.16
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethane;1-(4-propylpiperazin-1-yl)propan-1-one
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1-(azepan-1-yl)propan-1-one
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methane;bis(1-piperidin-1-ylpropan-1-one);1-pyrrolidin-1-ylpropan-1-one
CID 158630764
ethane;1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 145216334
ethane;1-(4-methylpiperidin-1-yl)propan-1-one
CID 143648090
ethane;1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-one
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CID 167474728
1-[4-(2,4-dimethylpentan-3-yl)piperazin-1-yl]propan-1-one
CID 140968598

Frequently Asked Questions

What is the IUPAC name of 1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane?
The IUPAC name of 1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane (CID 177209805) is 1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane.
What is the SMILES notation for 1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane?
The canonical SMILES for 1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane is CC.CCC.CCC(=O)N1CCN(C(=O)CC)CCN(C(=O)CC)CC1.
What is the InChIKey of 1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane?
The InChIKey is SRHCGQPPLNGTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3.C3H8.C2H6/c1-4-13(19)16-7-9-17(14(20)5-2)11-12-18(10-8-16)15(21)6-3;1-3-2;1-2/h4-12H2,1-3H3;3H2,1-2H3;1-2H3.
What are the key properties of 1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane?
1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane has a molecular weight of 371.57 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane is sourced from PubChem (CID 177209805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).