2-butyl-3-(piperidin-4-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-4-one

C17H29N3O — CID 175991121

IUPAC2-butyl-3-(piperidin-4-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCCC1=NC2(CCCC2)C(=O)N1CC1CCNCC1
InChIInChI=1S/C17H29N3O/c1-2-3-6-15-19-17(9-4-5-10-17)16(21)20(15)13-14-7-11-18-12-8-14/h14,18H,2-13H2,1H3
InChIKeyBCMXVJKOKWUUNM-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.73
Rot. Bonds5

About 2-butyl-3-(piperidin-4-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-4-one

2-butyl-3-(piperidin-4-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 175991121) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-butyl-3-(piperidin-4-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name2-butyl-3-(piperidin-4-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID175991121
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-butyl-3-(piperidin-4-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCCC1=NC2(CCCC2)C(=O)N1CC1CCNCC1
InChIInChI=1S/C17H29N3O/c1-2-3-6-15-19-17(9-4-5-10-17)16(21)20(15)13-14-7-11-18-12-8-14/h14,18H,2-13H2,1H3
InChIKeyBCMXVJKOKWUUNM-UHFFFAOYSA-N
XLogP2.73
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(piperidin-4-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 2-butyl-3-(piperidin-4-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-4-one (CID 175991121) is 2-butyl-3-(piperidin-4-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 2-butyl-3-(piperidin-4-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 2-butyl-3-(piperidin-4-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-4-one is CCCCC1=NC2(CCCC2)C(=O)N1CC1CCNCC1.
What is the InChIKey of 2-butyl-3-(piperidin-4-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is BCMXVJKOKWUUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-2-3-6-15-19-17(9-4-5-10-17)16(21)20(15)13-14-7-11-18-12-8-14/h14,18H,2-13H2,1H3.
What are the key properties of 2-butyl-3-(piperidin-4-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-4-one?
2-butyl-3-(piperidin-4-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 291.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(piperidin-4-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 175991121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).