4-(8-pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide

C19H26N4O2 — CID 20622646

IUPAC4-(8-pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2=NOC3(CCN(C(=O)CCCC)CC3)C2)cc1
InChIInChI=1S/C19H26N4O2/c1-2-3-4-17(24)23-11-9-19(10-12-23)13-16(22-25-19)14-5-7-15(8-6-14)18(20)21/h5-8H,2-4,9-13H2,1H3,(H3,20,21)
InChIKeyYMCWXJIVYTUQFU-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.65
Rot. Bonds5

About 4-(8-pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide

4-(8-pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide (PubChem CID 20622646) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-(8-pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(8-pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide
PubChem CID20622646
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name4-(8-pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2=NOC3(CCN(C(=O)CCCC)CC3)C2)cc1
InChIInChI=1S/C19H26N4O2/c1-2-3-4-17(24)23-11-9-19(10-12-23)13-16(22-25-19)14-5-7-15(8-6-14)18(20)21/h5-8H,2-4,9-13H2,1H3,(H3,20,21)
InChIKeyYMCWXJIVYTUQFU-UHFFFAOYSA-N
XLogP2.65
TPSA91.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetyl}-piperidin-2-yl)-acetic acid; TFA
CID 10384651
2-(4-Methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone
CID 91916743
1-(3-Phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone
CID 134787893
Cyclopentyl-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methanone
CID 134788133
4,4,4-Trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
CID 76684778
4,4,4-Trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
CID 76684779
4,4,4-Trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
CID 76684908
4-Methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one
CID 76684911
5,5,5-Trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one
CID 76684914
1-[3-(4-Fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one
CID 90251688
1-[3-[4-(1-Fluoroethenyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-4-methylpentan-1-one
CID 90251765
4,4-Difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one
CID 118546623

Frequently Asked Questions

What is the IUPAC name of 4-(8-pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide?
The IUPAC name of 4-(8-pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide (CID 20622646) is 4-(8-pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide.
What is the SMILES notation for 4-(8-pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide?
The canonical SMILES for 4-(8-pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(C2=NOC3(CCN(C(=O)CCCC)CC3)C2)cc1.
What is the InChIKey of 4-(8-pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide?
The InChIKey is YMCWXJIVYTUQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-2-3-4-17(24)23-11-9-19(10-12-23)13-16(22-25-19)14-5-7-15(8-6-14)18(20)21/h5-8H,2-4,9-13H2,1H3,(H3,20,21).
What are the key properties of 4-(8-pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide?
4-(8-pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide has a molecular weight of 342.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide is sourced from PubChem (CID 20622646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).