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

C19H28N4O — CID 20622647

IUPAC4-(8-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCCCC)CC3)C2)cc1
InChIInChI=1S/C19H28N4O/c1-2-3-4-11-23-12-9-19(10-13-23)14-17(22-24-19)15-5-7-16(8-6-15)18(20)21/h5-8H,2-4,9-14H2,1H3,(H3,20,21)
InChIKeyBGVRIFAYVLGBBB-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.12
Rot. Bonds6

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

4-(8-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide (PubChem CID 20622647) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-(8-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(8-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide
PubChem CID20622647
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name4-(8-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCCCC)CC3)C2)cc1
InChIInChI=1S/C19H28N4O/c1-2-3-4-11-23-12-9-19(10-13-23)14-17(22-24-19)15-5-7-16(8-6-15)18(20)21/h5-8H,2-4,9-14H2,1H3,(H3,20,21)
InChIKeyBGVRIFAYVLGBBB-UHFFFAOYSA-N
XLogP3.12
TPSA74.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Phenyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 134793918
3-Methyl-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 134794975
8-Tert-butyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 176809563
8-Methyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 11064249
Fluoro 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]acetate
CID 141863664
4-(8-Butyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide
CID 20622642
4-(8-Ethyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide
CID 20622644
4-(8-Pentanoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide
CID 20622646
4-[8-(2-Hydroxyethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide
CID 20686993
4-[8-(4-Hydroxybutanoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide
CID 20686995
4-[8-(4-Hydroxybutyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide
CID 20686996
3-[3-(4-Carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid
CID 22975642

Frequently Asked Questions

What is the IUPAC name of 4-(8-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide?
The IUPAC name of 4-(8-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide (CID 20622647) is 4-(8-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide.
What is the SMILES notation for 4-(8-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide?
The canonical SMILES for 4-(8-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCCCC)CC3)C2)cc1.
What is the InChIKey of 4-(8-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide?
The InChIKey is BGVRIFAYVLGBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-2-3-4-11-23-12-9-19(10-13-23)14-17(22-24-19)15-5-7-16(8-6-15)18(20)21/h5-8H,2-4,9-14H2,1H3,(H3,20,21).
What are the key properties of 4-(8-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide?
4-(8-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide has a molecular weight of 328.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)benzenecarboximidamide is sourced from PubChem (CID 20622647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).