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

C18H24N4O3 — CID 20686995

IUPAC4-[8-(4-hydroxybutanoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2=NOC3(CCN(C(=O)CCCO)CC3)C2)cc1
InChIInChI=1S/C18H24N4O3/c19-17(20)14-5-3-13(4-6-14)15-12-18(25-21-15)7-9-22(10-8-18)16(24)2-1-11-23/h3-6,23H,1-2,7-12H2,(H3,19,20)
InChIKeyCWQGALLHZGHMIA-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.23
Rot. Bonds5

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

4-[8-(4-hydroxybutanoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide (PubChem CID 20686995) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[8-(4-hydroxybutanoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[8-(4-hydroxybutanoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide
PubChem CID20686995
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name4-[8-(4-hydroxybutanoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2=NOC3(CCN(C(=O)CCCO)CC3)C2)cc1
InChIInChI=1S/C18H24N4O3/c19-17(20)14-5-3-13(4-6-14)15-12-18(25-21-15)7-9-22(10-8-18)16(24)2-1-11-23/h3-6,23H,1-2,7-12H2,(H3,19,20)
InChIKeyCWQGALLHZGHMIA-UHFFFAOYSA-N
XLogP1.23
TPSA112.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[1-[2-[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 44359533
(1-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetyl}-piperidin-2-yl)-acetic acid; TFA
CID 10384651
1-[2-[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 44359629
2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
CID 164885967
1-[2-[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidine-2-carboxylic acid
CID 49824214
1-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetyl}-piperidine-3-carboxylic acid; TFA
CID 44359535
(R)-1-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetyl}-piperidine-2-carboxylic acid; TFA
CID 44359546
1-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetyl}-4-oxo-piperidine-3-carboxylic acid; TFA
CID 44359616
1-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetyl}-piperidine-4-carboxylic acid; TFA
CID 44359630
2-[4-[[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid
CID 9863634
2-[1-[[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
CID 9950030
3-[4-[[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid
CID 18407578

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-hydroxybutanoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide?
The IUPAC name of 4-[8-(4-hydroxybutanoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide (CID 20686995) is 4-[8-(4-hydroxybutanoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[8-(4-hydroxybutanoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide?
The canonical SMILES for 4-[8-(4-hydroxybutanoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C2=NOC3(CCN(C(=O)CCCO)CC3)C2)cc1.
What is the InChIKey of 4-[8-(4-hydroxybutanoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide?
The InChIKey is CWQGALLHZGHMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c19-17(20)14-5-3-13(4-6-14)15-12-18(25-21-15)7-9-22(10-8-18)16(24)2-1-11-23/h3-6,23H,1-2,7-12H2,(H3,19,20).
What are the key properties of 4-[8-(4-hydroxybutanoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide?
4-[8-(4-hydroxybutanoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide has a molecular weight of 344.42 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-hydroxybutanoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide is sourced from PubChem (CID 20686995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).