1-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one;hydrochloride

C14H18ClN3O — CID 21268363

IUPAC1-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one;hydrochloride
SMILESCc1cccc(N2C=NC(=O)C23CCNCC3)c1.Cl
InChIInChI=1S/C14H17N3O.ClH/c1-11-3-2-4-12(9-11)17-10-16-13(18)14(17)5-7-15-8-6-14;/h2-4,9-10,15H,5-8H2,1H3;1H
InChIKeyIYQMHXVGBVDCBD-UHFFFAOYSA-N
MW279.77 g/mol
LogP1.91
Rot. Bonds1

About 1-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one;hydrochloride

1-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one;hydrochloride (PubChem CID 21268363) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one;hydrochloride.

Molecular Properties

Compound Name1-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one;hydrochloride
PubChem CID21268363
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name1-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one;hydrochloride
SMILESCc1cccc(N2C=NC(=O)C23CCNCC3)c1.Cl
InChIInChI=1S/C14H17N3O.ClH/c1-11-3-2-4-12(9-11)17-10-16-13(18)14(17)5-7-15-8-6-14;/h2-4,9-10,15H,5-8H2,1H3;1H
InChIKeyIYQMHXVGBVDCBD-UHFFFAOYSA-N
XLogP1.91
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one;hydrochloride?
The IUPAC name of 1-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one;hydrochloride (CID 21268363) is 1-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one;hydrochloride.
What is the SMILES notation for 1-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one;hydrochloride?
The canonical SMILES for 1-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one;hydrochloride is Cc1cccc(N2C=NC(=O)C23CCNCC3)c1.Cl.
What is the InChIKey of 1-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one;hydrochloride?
The InChIKey is IYQMHXVGBVDCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O.ClH/c1-11-3-2-4-12(9-11)17-10-16-13(18)14(17)5-7-15-8-6-14;/h2-4,9-10,15H,5-8H2,1H3;1H.
What are the key properties of 1-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one;hydrochloride?
1-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one;hydrochloride has a molecular weight of 279.77 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one;hydrochloride is sourced from PubChem (CID 21268363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).