8-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C18H24ClN3O3 — CID 122185383

IUPAC8-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CC)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O
InChIInChI=1S/C18H24ClN3O3/c1-3-21-16(24)18(22(4-2)17(21)25)7-9-20(10-8-18)12-13-11-14(19)5-6-15(13)23/h5-6,11,23H,3-4,7-10,12H2,1-2H3
InChIKeyQEQHQISETNEVQE-UHFFFAOYSA-N
MW365.86 g/mol
LogP2.68
Rot. Bonds4

About 8-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 122185383) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is 8-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID122185383
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name8-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CC)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O
InChIInChI=1S/C18H24ClN3O3/c1-3-21-16(24)18(22(4-2)17(21)25)7-9-20(10-8-18)12-13-11-14(19)5-6-15(13)23/h5-6,11,23H,3-4,7-10,12H2,1-2H3
InChIKeyQEQHQISETNEVQE-UHFFFAOYSA-N
XLogP2.68
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 122185383) is 8-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(CC)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O.
What is the InChIKey of 8-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is QEQHQISETNEVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3/c1-3-21-16(24)18(22(4-2)17(21)25)7-9-20(10-8-18)12-13-11-14(19)5-6-15(13)23/h5-6,11,23H,3-4,7-10,12H2,1-2H3.
What are the key properties of 8-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 365.86 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 122185383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).