N-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide

C18H22N4O3 — CID 136646788

IUPACN-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide
SMILESC=CC(C=C)CNC(=O)CC1CC(c2ccc(/C(N)=N\O)cc2)=NO1
InChIInChI=1S/C18H22N4O3/c1-3-12(4-2)11-20-17(23)10-15-9-16(22-25-15)13-5-7-14(8-6-13)18(19)21-24/h3-8,12,15,24H,1-2,9-11H2,(H2,19,21)(H,20,23)
InChIKeyZTESMYDGEDJGSM-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.77
Rot. Bonds8

About N-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide

N-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide (PubChem CID 136646788) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide
PubChem CID136646788
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide
SMILESC=CC(C=C)CNC(=O)CC1CC(c2ccc(/C(N)=N\O)cc2)=NO1
InChIInChI=1S/C18H22N4O3/c1-3-12(4-2)11-20-17(23)10-15-9-16(22-25-15)13-5-7-14(8-6-13)18(19)21-24/h3-8,12,15,24H,1-2,9-11H2,(H2,19,21)(H,20,23)
InChIKeyZTESMYDGEDJGSM-UHFFFAOYSA-N
XLogP1.77
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.77
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide?
The IUPAC name of N-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide (CID 136646788) is N-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide.
What is the SMILES notation for N-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide?
The canonical SMILES for N-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide is C=CC(C=C)CNC(=O)CC1CC(c2ccc(/C(N)=N\O)cc2)=NO1.
What is the InChIKey of N-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide?
The InChIKey is ZTESMYDGEDJGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-12(4-2)11-20-17(23)10-15-9-16(22-25-15)13-5-7-14(8-6-13)18(19)21-24/h3-8,12,15,24H,1-2,9-11H2,(H2,19,21)(H,20,23).
What are the key properties of N-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide?
N-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide has a molecular weight of 342.40 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide is sourced from PubChem (CID 136646788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).