2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen

C19H39N3O — CID 170592203

IUPAC2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen
SMILESCC.CCCC/C1=N/CCCCCC(=O)N1CC1CCNCC1.[H][H]
InChIInChI=1S/C17H31N3O.C2H6.H2/c1-2-3-7-16-19-11-6-4-5-8-17(21)20(16)14-15-9-12-18-13-10-15;1-2;/h15,18H,2-14H2,1H3;1-2H3;1H/b19-16-;;
InChIKeyXNRXVYXUDTUVGM-QLCKFYRPSA-N
MW325.54 g/mol
LogP4.25
Rot. Bonds5

About 2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen

2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen (PubChem CID 170592203) has the molecular formula C19H39N3O and a molecular weight of 325.54 g/mol. Its IUPAC name is 2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen
PubChem CID170592203
Molecular FormulaC19H39N3O
Molecular Weight325.54 g/mol
Exact Mass325.31
IUPAC Name2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen
SMILESCC.CCCC/C1=N/CCCCCC(=O)N1CC1CCNCC1.[H][H]
InChIInChI=1S/C17H31N3O.C2H6.H2/c1-2-3-7-16-19-11-6-4-5-8-17(21)20(16)14-15-9-12-18-13-10-15;1-2;/h15,18H,2-14H2,1H3;1-2H3;1H/b19-16-;;
InChIKeyXNRXVYXUDTUVGM-QLCKFYRPSA-N
XLogP4.25
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen?
The IUPAC name of 2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen (CID 170592203) is 2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen.
What is the SMILES notation for 2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen?
The canonical SMILES for 2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen is CC.CCCC/C1=N/CCCCCC(=O)N1CC1CCNCC1.[H][H].
What is the InChIKey of 2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen?
The InChIKey is XNRXVYXUDTUVGM-QLCKFYRPSA-N. The full InChI is InChI=1S/C17H31N3O.C2H6.H2/c1-2-3-7-16-19-11-6-4-5-8-17(21)20(16)14-15-9-12-18-13-10-15;1-2;/h15,18H,2-14H2,1H3;1-2H3;1H/b19-16-;;.
What are the key properties of 2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen?
2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen has a molecular weight of 325.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-1,3-diazonin-9-one;ethane;molecular hydrogen is sourced from PubChem (CID 170592203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).