8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H27N5O4 — CID 165421028

IUPAC8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN1C(=O)NC(=O)C12CCN(C(=O)COCc1nc3ccccc3[nH]1)CC2
InChIInChI=1S/C21H27N5O4/c1-14(2)11-26-20(29)24-19(28)21(26)7-9-25(10-8-21)18(27)13-30-12-17-22-15-5-3-4-6-16(15)23-17/h3-6,14H,7-13H2,1-2H3,(H,22,23)(H,24,28,29)
InChIKeyQVJOTHKWSTXFPZ-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.65
Rot. Bonds6

About 8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 165421028) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID165421028
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN1C(=O)NC(=O)C12CCN(C(=O)COCc1nc3ccccc3[nH]1)CC2
InChIInChI=1S/C21H27N5O4/c1-14(2)11-26-20(29)24-19(28)21(26)7-9-25(10-8-21)18(27)13-30-12-17-22-15-5-3-4-6-16(15)23-17/h3-6,14H,7-13H2,1-2H3,(H,22,23)(H,24,28,29)
InChIKeyQVJOTHKWSTXFPZ-UHFFFAOYSA-N
XLogP1.65
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(3-methoxyphenoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165420308
2-(1H-benzimidazol-2-ylmethoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
CID 164695031
2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid
CID 166619103
1-benzyl-8-(2-ethoxyacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165418293
2-(1H-benzimidazol-2-ylmethoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 169414516
2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72884913
8-(1H-benzimidazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26230632
8-(5-chloropyridine-2-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165427661
8-(2-ethoxyacetyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166624209
(5S)-2-[2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 95203926
1H-benzimidazol-2-ylmethyl propanoate
CID 20738516
8-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;dihydrochloride
CID 171322268

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 165421028) is 8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)CN1C(=O)NC(=O)C12CCN(C(=O)COCc1nc3ccccc3[nH]1)CC2.
What is the InChIKey of 8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is QVJOTHKWSTXFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-14(2)11-26-20(29)24-19(28)21(26)7-9-25(10-8-21)18(27)13-30-12-17-22-15-5-3-4-6-16(15)23-17/h3-6,14H,7-13H2,1-2H3,(H,22,23)(H,24,28,29).
What are the key properties of 8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 413.48 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 165421028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).