3-(9-benzyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl)propanenitrile

C17H20N4O2 — CID 47090391

IUPAC3-(9-benzyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl)propanenitrile
SMILESN#CCCN1C(=O)NC2(CCCN(Cc3ccccc3)C2)C1=O
InChIInChI=1S/C17H20N4O2/c18-9-5-11-21-15(22)17(19-16(21)23)8-4-10-20(13-17)12-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8,10-13H2,(H,19,23)
InChIKeyIHLAWKNKYRXFAK-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.49
Rot. Bonds4

About 3-(9-benzyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl)propanenitrile

3-(9-benzyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl)propanenitrile (PubChem CID 47090391) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-(9-benzyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(9-benzyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl)propanenitrile
PubChem CID47090391
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name3-(9-benzyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl)propanenitrile
SMILESN#CCCN1C(=O)NC2(CCCN(Cc3ccccc3)C2)C1=O
InChIInChI=1S/C17H20N4O2/c18-9-5-11-21-15(22)17(19-16(21)23)8-4-10-20(13-17)12-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8,10-13H2,(H,19,23)
InChIKeyIHLAWKNKYRXFAK-UHFFFAOYSA-N
XLogP1.49
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propanenitrile
CID 82148650
4-amino-9-benzyl-1,3,9-triazaspiro[4.5]dec-3-en-2-one
CID 79960832
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid
CID 42065010
3-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanenitrile
CID 82148651
(5S)-7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 28881549
3-benzyl-9-(2-chlorobenzoyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 87053905
2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
CID 94753367
8-benzyl-1-methyl-1,4,8-triazaspiro[5.5]undecane-3,5-dione
CID 130597226
9-benzyl-2,4-dioxo-N-(2-propan-2-ylphenyl)-1,9-diazaspiro[4.5]decane-3-carboxamide
CID 90728701
(5R)-9-benzyl-1,9-diazaspiro[4.5]decane
CID 86332339
3-[(4-phenylphenyl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4825856

Frequently Asked Questions

What is the IUPAC name of 3-(9-benzyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl)propanenitrile?
The IUPAC name of 3-(9-benzyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl)propanenitrile (CID 47090391) is 3-(9-benzyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl)propanenitrile.
What is the SMILES notation for 3-(9-benzyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl)propanenitrile?
The canonical SMILES for 3-(9-benzyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl)propanenitrile is N#CCCN1C(=O)NC2(CCCN(Cc3ccccc3)C2)C1=O.
What is the InChIKey of 3-(9-benzyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl)propanenitrile?
The InChIKey is IHLAWKNKYRXFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c18-9-5-11-21-15(22)17(19-16(21)23)8-4-10-20(13-17)12-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8,10-13H2,(H,19,23).
What are the key properties of 3-(9-benzyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl)propanenitrile?
3-(9-benzyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl)propanenitrile has a molecular weight of 312.37 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-benzyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl)propanenitrile is sourced from PubChem (CID 47090391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).