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

C16H22N4O2 — CID 20686993

IUPAC4-[8-(2-hydroxyethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCO)CC3)C2)cc1
InChIInChI=1S/C16H22N4O2/c17-15(18)13-3-1-12(2-4-13)14-11-16(22-19-14)5-7-20(8-6-16)9-10-21/h1-4,21H,5-11H2,(H3,17,18)
InChIKeyJJMMPHOFRTVNBT-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.92
Rot. Bonds4

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

4-[8-(2-hydroxyethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide (PubChem CID 20686993) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[8-(2-hydroxyethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[8-(2-hydroxyethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide
PubChem CID20686993
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name4-[8-(2-hydroxyethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCO)CC3)C2)cc1
InChIInChI=1S/C16H22N4O2/c17-15(18)13-3-1-12(2-4-13)14-11-16(22-19-14)5-7-20(8-6-16)9-10-21/h1-4,21H,5-11H2,(H3,17,18)
InChIKeyJJMMPHOFRTVNBT-UHFFFAOYSA-N
XLogP0.92
TPSA94.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.92
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-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 164885961
2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
CID 164885967
3-fluoro-N'-hydroxy-4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 24708259
3-fluoro-N'-hydroxy-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 76899898
Fluoro 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]acetate
CID 141863664
2-[4-[[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 9798261
2-[4-[[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetic acid
CID 9820264
2-[1-[[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid
CID 9820265
2-[4-[[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid
CID 9862870
2-[4-[[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid
CID 9863634
2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 9909036
2-[4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 9933423

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-hydroxyethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide?
The IUPAC name of 4-[8-(2-hydroxyethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide (CID 20686993) is 4-[8-(2-hydroxyethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[8-(2-hydroxyethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide?
The canonical SMILES for 4-[8-(2-hydroxyethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCO)CC3)C2)cc1.
What is the InChIKey of 4-[8-(2-hydroxyethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide?
The InChIKey is JJMMPHOFRTVNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c17-15(18)13-3-1-12(2-4-13)14-11-16(22-19-14)5-7-20(8-6-16)9-10-21/h1-4,21H,5-11H2,(H3,17,18).
What are the key properties of 4-[8-(2-hydroxyethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide?
4-[8-(2-hydroxyethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide has a molecular weight of 302.38 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-hydroxyethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzenecarboximidamide is sourced from PubChem (CID 20686993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).