2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide

C17H22N4O4 — CID 135723112

IUPAC2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
SMILESCC(=O)C(C)CNC(=O)CC1CC(c2ccc(/C(N)=N/O)cc2)=NO1
InChIInChI=1S/C17H22N4O4/c1-10(11(2)22)9-19-16(23)8-14-7-15(21-25-14)12-3-5-13(6-4-12)17(18)20-24/h3-6,10,14,24H,7-9H2,1-2H3,(H2,18,20)(H,19,23)
InChIKeyFTTVHLOMOPFVPR-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.01
Rot. Bonds7

About 2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide

2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide (PubChem CID 135723112) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide.

Molecular Properties

Compound Name2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
PubChem CID135723112
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
SMILESCC(=O)C(C)CNC(=O)CC1CC(c2ccc(/C(N)=N/O)cc2)=NO1
InChIInChI=1S/C17H22N4O4/c1-10(11(2)22)9-19-16(23)8-14-7-15(21-25-14)12-3-5-13(6-4-12)17(18)20-24/h3-6,10,14,24H,7-9H2,1-2H3,(H2,18,20)(H,19,23)
InChIKeyFTTVHLOMOPFVPR-UHFFFAOYSA-N
XLogP1.01
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate
CID 91238871
2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
CID 20662942
N-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide
CID 136646788
methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate
CID 10599531
2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
CID 59086473
methyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate
CID 23228520
[(Z)-[[4-[5-[2-[(2-acetamido-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-aminomethylidene]amino] acetate;N-(2-acetamido-3-oxobutyl)-2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-(2-acetamido-3-oxobutyl)-2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-(2-acetamido-3-oxobutyl)-2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-(2-acetamido-3-oxobutyl)-2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide
CID 172972515
(2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid
CID 10528274
N-(2-acetamido-3-oxobutyl)-2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide
CID 21343591
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
(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
3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 101141990

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide?
The IUPAC name of 2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide (CID 135723112) is 2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide.
What is the SMILES notation for 2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide?
The canonical SMILES for 2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide is CC(=O)C(C)CNC(=O)CC1CC(c2ccc(/C(N)=N/O)cc2)=NO1.
What is the InChIKey of 2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide?
The InChIKey is FTTVHLOMOPFVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-10(11(2)22)9-19-16(23)8-14-7-15(21-25-14)12-3-5-13(6-4-12)17(18)20-24/h3-6,10,14,24H,7-9H2,1-2H3,(H2,18,20)(H,19,23).
What are the key properties of 2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide?
2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide has a molecular weight of 346.39 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide is sourced from PubChem (CID 135723112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).