1-(2-methoxyethyl)-8-[(3-methylphenyl)methyl]-3-(3-phenoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C27H35N3O4 — CID 59169751

IUPAC1-(2-methoxyethyl)-8-[(3-methylphenyl)methyl]-3-(3-phenoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCN1C(=O)N(CCCOc2ccccc2)C(=O)C12CCN(Cc1cccc(C)c1)CC2
InChIInChI=1S/C27H35N3O4/c1-22-8-6-9-23(20-22)21-28-15-12-27(13-16-28)25(31)29(26(32)30(27)17-19-33-2)14-7-18-34-24-10-4-3-5-11-24/h3-6,8-11,20H,7,12-19,21H2,1-2H3
InChIKeyMOMBGKDUDSZFAJ-UHFFFAOYSA-N
MW465.59 g/mol
LogP3.71
Rot. Bonds10

About 1-(2-methoxyethyl)-8-[(3-methylphenyl)methyl]-3-(3-phenoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-(2-methoxyethyl)-8-[(3-methylphenyl)methyl]-3-(3-phenoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 59169751) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-8-[(3-methylphenyl)methyl]-3-(3-phenoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-8-[(3-methylphenyl)methyl]-3-(3-phenoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID59169751
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name1-(2-methoxyethyl)-8-[(3-methylphenyl)methyl]-3-(3-phenoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCN1C(=O)N(CCCOc2ccccc2)C(=O)C12CCN(Cc1cccc(C)c1)CC2
InChIInChI=1S/C27H35N3O4/c1-22-8-6-9-23(20-22)21-28-15-12-27(13-16-28)25(31)29(26(32)30(27)17-19-33-2)14-7-18-34-24-10-4-3-5-11-24/h3-6,8-11,20H,7,12-19,21H2,1-2H3
InChIKeyMOMBGKDUDSZFAJ-UHFFFAOYSA-N
XLogP3.71
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-8-[(3-methylphenyl)methyl]-3-(3-phenoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-(2-methoxyethyl)-8-[(3-methylphenyl)methyl]-3-(3-phenoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 59169751) is 1-(2-methoxyethyl)-8-[(3-methylphenyl)methyl]-3-(3-phenoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-(2-methoxyethyl)-8-[(3-methylphenyl)methyl]-3-(3-phenoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-(2-methoxyethyl)-8-[(3-methylphenyl)methyl]-3-(3-phenoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCN1C(=O)N(CCCOc2ccccc2)C(=O)C12CCN(Cc1cccc(C)c1)CC2.
What is the InChIKey of 1-(2-methoxyethyl)-8-[(3-methylphenyl)methyl]-3-(3-phenoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is MOMBGKDUDSZFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-22-8-6-9-23(20-22)21-28-15-12-27(13-16-28)25(31)29(26(32)30(27)17-19-33-2)14-7-18-34-24-10-4-3-5-11-24/h3-6,8-11,20H,7,12-19,21H2,1-2H3.
What are the key properties of 1-(2-methoxyethyl)-8-[(3-methylphenyl)methyl]-3-(3-phenoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-(2-methoxyethyl)-8-[(3-methylphenyl)methyl]-3-(3-phenoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 465.59 g/mol, XLogP of 3.71, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-8-[(3-methylphenyl)methyl]-3-(3-phenoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 59169751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).