1-butyl-3-(cyclohexylmethyl)-9-[(4-prop-2-enoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

C29H44ClN3O3 — CID 10208079

About 1-butyl-3-(cyclohexylmethyl)-9-[(4-prop-2-enoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

1-butyl-3-(cyclohexylmethyl)-9-[(4-prop-2-enoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 10208079) has the molecular formula C29H44ClN3O3 and a molecular weight of 518.14 g/mol. Its IUPAC name is 1-butyl-3-(cyclohexylmethyl)-9-[(4-prop-2-enoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

• Compound Name: 1-butyl-3-(cyclohexylmethyl)-9-[(4-prop-2-enoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
• PubChem CID: 10208079
• Molecular Formula: C29H44ClN3O3
• Molecular Weight: 518.14 g/mol
• Exact Mass: 517.31
• IUPAC Name: 1-butyl-3-(cyclohexylmethyl)-9-[(4-prop-2-enoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
• SMILES: C=CCOc1ccc(CN2CCC3(CC2)C(=O)NC(CC2CCCCC2)C(=O)N3CCCC)cc1.Cl
• InChI: InChI=1S/C29H43N3O3.ClH/c1-3-5-17-32-27(33)26(21-23-9-7-6-8-10-23)30-28(34)29(32)15-18-31(19-16-29)22-24-11-13-25(14-12-24)35-20-4-2;/h4,11-14,23,26H,2-3,5-10,15-22H2,1H3,(H,30,34);1H
• InChIKey: LUICBGOOMRHDJG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.14
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(cyclohexylmethyl)-9-[(4-prop-2-enoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?

The IUPAC name of 1-butyl-3-(cyclohexylmethyl)-9-[(4-prop-2-enoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 10208079) is 1-butyl-3-(cyclohexylmethyl)-9-[(4-prop-2-enoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

What is the SMILES notation for 1-butyl-3-(cyclohexylmethyl)-9-[(4-prop-2-enoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?

The canonical SMILES for 1-butyl-3-(cyclohexylmethyl)-9-[(4-prop-2-enoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is C=CCOc1ccc(CN2CCC3(CC2)C(=O)NC(CC2CCCCC2)C(=O)N3CCCC)cc1.Cl.

What is the InChIKey of 1-butyl-3-(cyclohexylmethyl)-9-[(4-prop-2-enoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?

The InChIKey is LUICBGOOMRHDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O3.ClH/c1-3-5-17-32-27(33)26(21-23-9-7-6-8-10-23)30-28(34)29(32)15-18-31(19-16-29)22-24-11-13-25(14-12-24)35-20-4-2;/h4,11-14,23,26H,2-3,5-10,15-22H2,1H3,(H,30,34);1H.

What are the key properties of 1-butyl-3-(cyclohexylmethyl)-9-[(4-prop-2-enoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?

1-butyl-3-(cyclohexylmethyl)-9-[(4-prop-2-enoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 518.14 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-(cyclohexylmethyl)-9-[(4-prop-2-enoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 10208079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).