1-butyl-3-(cyclohexylmethyl)-5-methylidene-1,4,9-triazaspiro[5.5]undecan-2-one

C20H35N3O — CID 142066825

IUPAC1-butyl-3-(cyclohexylmethyl)-5-methylidene-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESC=C1NC(CC2CCCCC2)C(=O)N(CCCC)C12CCNCC2
InChIInChI=1S/C20H35N3O/c1-3-4-14-23-19(24)18(15-17-8-6-5-7-9-17)22-16(2)20(23)10-12-21-13-11-20/h17-18,21-22H,2-15H2,1H3
InChIKeyBROVVZWSUMCULK-UHFFFAOYSA-N
MW333.52 g/mol
LogP3.19
Rot. Bonds5

About 1-butyl-3-(cyclohexylmethyl)-5-methylidene-1,4,9-triazaspiro[5.5]undecan-2-one

1-butyl-3-(cyclohexylmethyl)-5-methylidene-1,4,9-triazaspiro[5.5]undecan-2-one (PubChem CID 142066825) has the molecular formula C20H35N3O and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-butyl-3-(cyclohexylmethyl)-5-methylidene-1,4,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name1-butyl-3-(cyclohexylmethyl)-5-methylidene-1,4,9-triazaspiro[5.5]undecan-2-one
PubChem CID142066825
Molecular FormulaC20H35N3O
Molecular Weight333.52 g/mol
Exact Mass333.28
IUPAC Name1-butyl-3-(cyclohexylmethyl)-5-methylidene-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESC=C1NC(CC2CCCCC2)C(=O)N(CCCC)C12CCNCC2
InChIInChI=1S/C20H35N3O/c1-3-4-14-23-19(24)18(15-17-8-6-5-7-9-17)22-16(2)20(23)10-12-21-13-11-20/h17-18,21-22H,2-15H2,1H3
InChIKeyBROVVZWSUMCULK-UHFFFAOYSA-N
XLogP3.19
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(cyclohexylmethyl)-5-methylidene-1,4,9-triazaspiro[5.5]undecan-2-one?
The IUPAC name of 1-butyl-3-(cyclohexylmethyl)-5-methylidene-1,4,9-triazaspiro[5.5]undecan-2-one (CID 142066825) is 1-butyl-3-(cyclohexylmethyl)-5-methylidene-1,4,9-triazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 1-butyl-3-(cyclohexylmethyl)-5-methylidene-1,4,9-triazaspiro[5.5]undecan-2-one?
The canonical SMILES for 1-butyl-3-(cyclohexylmethyl)-5-methylidene-1,4,9-triazaspiro[5.5]undecan-2-one is C=C1NC(CC2CCCCC2)C(=O)N(CCCC)C12CCNCC2.
What is the InChIKey of 1-butyl-3-(cyclohexylmethyl)-5-methylidene-1,4,9-triazaspiro[5.5]undecan-2-one?
The InChIKey is BROVVZWSUMCULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O/c1-3-4-14-23-19(24)18(15-17-8-6-5-7-9-17)22-16(2)20(23)10-12-21-13-11-20/h17-18,21-22H,2-15H2,1H3.
What are the key properties of 1-butyl-3-(cyclohexylmethyl)-5-methylidene-1,4,9-triazaspiro[5.5]undecan-2-one?
1-butyl-3-(cyclohexylmethyl)-5-methylidene-1,4,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 333.52 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(cyclohexylmethyl)-5-methylidene-1,4,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 142066825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).