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

C28H38ClN3O3 — CID 10228758

IUPAC1-butyl-9-[(4-phenoxyphenyl)methyl]-3-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)C(CCC)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIInChI=1S/C28H37N3O3.ClH/c1-3-5-18-31-26(32)25(9-4-2)29-27(33)28(31)16-19-30(20-17-28)21-22-12-14-24(15-13-22)34-23-10-7-6-8-11-23;/h6-8,10-15,25H,3-5,9,16-21H2,1-2H3,(H,29,33);1H
InChIKeyMJJSJKSKZNPIIV-UHFFFAOYSA-N
MW500.08 g/mol
LogP5.16
Rot. Bonds9

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

1-butyl-9-[(4-phenoxyphenyl)methyl]-3-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 10228758) has the molecular formula C28H38ClN3O3 and a molecular weight of 500.08 g/mol. Its IUPAC name is 1-butyl-9-[(4-phenoxyphenyl)methyl]-3-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name1-butyl-9-[(4-phenoxyphenyl)methyl]-3-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID10228758
Molecular FormulaC28H38ClN3O3
Molecular Weight500.08 g/mol
Exact Mass499.26
IUPAC Name1-butyl-9-[(4-phenoxyphenyl)methyl]-3-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)C(CCC)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIInChI=1S/C28H37N3O3.ClH/c1-3-5-18-31-26(32)25(9-4-2)29-27(33)28(31)16-19-30(20-17-28)21-22-12-14-24(15-13-22)34-23-10-7-6-8-11-23;/h6-8,10-15,25H,3-5,9,16-21H2,1-2H3,(H,29,33);1H
InChIKeyMJJSJKSKZNPIIV-UHFFFAOYSA-N
XLogP5.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.08
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-9-[(4-phenoxyphenyl)methyl]-3-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of 1-butyl-9-[(4-phenoxyphenyl)methyl]-3-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 10228758) is 1-butyl-9-[(4-phenoxyphenyl)methyl]-3-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for 1-butyl-9-[(4-phenoxyphenyl)methyl]-3-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for 1-butyl-9-[(4-phenoxyphenyl)methyl]-3-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCN1C(=O)C(CCC)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl.
What is the InChIKey of 1-butyl-9-[(4-phenoxyphenyl)methyl]-3-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is MJJSJKSKZNPIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3.ClH/c1-3-5-18-31-26(32)25(9-4-2)29-27(33)28(31)16-19-30(20-17-28)21-22-12-14-24(15-13-22)34-23-10-7-6-8-11-23;/h6-8,10-15,25H,3-5,9,16-21H2,1-2H3,(H,29,33);1H.
What are the key properties of 1-butyl-9-[(4-phenoxyphenyl)methyl]-3-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
1-butyl-9-[(4-phenoxyphenyl)methyl]-3-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 500.08 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-9-[(4-phenoxyphenyl)methyl]-3-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 10228758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).