1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H31N3O4 — CID 26134891

IUPAC1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCN1C(=O)N(Cc2ccccc2)C2(CCN(C3CCOCC3)CC2)C1=O
InChIInChI=1S/C22H31N3O4/c1-28-16-13-24-20(26)22(25(21(24)27)17-18-5-3-2-4-6-18)9-11-23(12-10-22)19-7-14-29-15-8-19/h2-6,19H,7-17H2,1H3
InChIKeyBJALPQRQTUADJA-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.11
Rot. Bonds6

About 1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26134891) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26134891
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCN1C(=O)N(Cc2ccccc2)C2(CCN(C3CCOCC3)CC2)C1=O
InChIInChI=1S/C22H31N3O4/c1-28-16-13-24-20(26)22(25(21(24)27)17-18-5-3-2-4-6-18)9-11-23(12-10-22)19-7-14-29-15-8-19/h2-6,19H,7-17H2,1H3
InChIKeyBJALPQRQTUADJA-UHFFFAOYSA-N
XLogP2.11
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26134891) is 1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCN1C(=O)N(Cc2ccccc2)C2(CCN(C3CCOCC3)CC2)C1=O.
What is the InChIKey of 1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is BJALPQRQTUADJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-28-16-13-24-20(26)22(25(21(24)27)17-18-5-3-2-4-6-18)9-11-23(12-10-22)19-7-14-29-15-8-19/h2-6,19H,7-17H2,1H3.
What are the key properties of 1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 401.51 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26134891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).