2-butyl-9-[2-(methylamino)acetyl]-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one

C17H30N4O2 — CID 170411850

IUPAC2-butyl-9-[2-(methylamino)acetyl]-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCCN(C(=O)CNC)C2)C(=O)N1C(C)C
InChIInChI=1S/C17H30N4O2/c1-5-6-8-14-19-17(16(23)21(14)13(2)3)9-7-10-20(12-17)15(22)11-18-4/h13,18H,5-12H2,1-4H3
InChIKeyYKURWCIFWGPABF-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.41
Rot. Bonds6

About 2-butyl-9-[2-(methylamino)acetyl]-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one

2-butyl-9-[2-(methylamino)acetyl]-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 170411850) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-butyl-9-[2-(methylamino)acetyl]-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-butyl-9-[2-(methylamino)acetyl]-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
PubChem CID170411850
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name2-butyl-9-[2-(methylamino)acetyl]-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCCN(C(=O)CNC)C2)C(=O)N1C(C)C
InChIInChI=1S/C17H30N4O2/c1-5-6-8-14-19-17(16(23)21(14)13(2)3)9-7-10-20(12-17)15(22)11-18-4/h13,18H,5-12H2,1-4H3
InChIKeyYKURWCIFWGPABF-UHFFFAOYSA-N
XLogP1.41
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-9-[2-(methylamino)acetyl]-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-butyl-9-[2-(methylamino)acetyl]-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one (CID 170411850) is 2-butyl-9-[2-(methylamino)acetyl]-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-butyl-9-[2-(methylamino)acetyl]-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-butyl-9-[2-(methylamino)acetyl]-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one is CCCCC1=NC2(CCCN(C(=O)CNC)C2)C(=O)N1C(C)C.
What is the InChIKey of 2-butyl-9-[2-(methylamino)acetyl]-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is YKURWCIFWGPABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-5-6-8-14-19-17(16(23)21(14)13(2)3)9-7-10-20(12-17)15(22)11-18-4/h13,18H,5-12H2,1-4H3.
What are the key properties of 2-butyl-9-[2-(methylamino)acetyl]-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
2-butyl-9-[2-(methylamino)acetyl]-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 322.45 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-9-[2-(methylamino)acetyl]-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 170411850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).