2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide

C18H22N4O2 — CID 59086473

IUPAC2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(C=C)C=C)C2)cc1
InChIInChI=1S/C18H22N4O2/c1-3-12(4-2)11-21-17(23)10-15-9-16(22-24-15)13-5-7-14(8-6-13)18(19)20/h3-8,12,15H,1-2,9-11H2,(H3,19,20)(H,21,23)
InChIKeyMNNDMCAXELDHHN-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.96
Rot. Bonds8

About 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide

2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide (PubChem CID 59086473) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
PubChem CID59086473
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(C=C)C=C)C2)cc1
InChIInChI=1S/C18H22N4O2/c1-3-12(4-2)11-21-17(23)10-15-9-16(22-24-15)13-5-7-14(8-6-13)18(19)20/h3-8,12,15H,1-2,9-11H2,(H3,19,20)(H,21,23)
InChIKeyMNNDMCAXELDHHN-UHFFFAOYSA-N
XLogP1.96
TPSA100.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide
CID 136646788
2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
CID 20662942
3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 10687020
(2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid
CID 135836163
3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydrochloride
CID 10247583
2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
CID 59086474
methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
CID 10527308
methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate
CID 10599531
(2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid
CID 135574512
(2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid
CID 10528274
methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate
CID 10625235
(2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid
CID 152763441

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide?
The IUPAC name of 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide (CID 59086473) is 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide.
What is the SMILES notation for 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide?
The canonical SMILES for 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(C=C)C=C)C2)cc1.
What is the InChIKey of 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide?
The InChIKey is MNNDMCAXELDHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-12(4-2)11-21-17(23)10-15-9-16(22-24-15)13-5-7-14(8-6-13)18(19)20/h3-8,12,15H,1-2,9-11H2,(H3,19,20)(H,21,23).
What are the key properties of 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide?
2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide has a molecular weight of 326.40 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide is sourced from PubChem (CID 59086473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).