propan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate

C12H17N3O3 — CID 142097819

IUPACpropan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate
SMILESCC(C)OC(=O)CNc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C12H17N3O3/c1-8(2)18-11(16)7-14-10-5-3-9(4-6-10)12(13)15-17/h3-6,8,14,17H,7H2,1-2H3,(H2,13,15)
InChIKeyUOPWWAUWJBPTOD-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.14
Rot. Bonds5

About propan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate

propan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate (PubChem CID 142097819) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate
PubChem CID142097819
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namepropan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate
SMILESCC(C)OC(=O)CNc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C12H17N3O3/c1-8(2)18-11(16)7-14-10-5-3-9(4-6-10)12(13)15-17/h3-6,8,14,17H,7H2,1-2H3,(H2,13,15)
InChIKeyUOPWWAUWJBPTOD-UHFFFAOYSA-N
XLogP1.14
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.14
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-(4-hydroxyanilino)acetate
CID 22630318
benzyl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate
CID 142097820
4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 2908825
propan-2-yl 2-(3-bromo-4-methylanilino)acetate
CID 63333938
4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide
CID 177338651
N-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-methoxyacetamide
CID 61277576
N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide
CID 79593806
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
4-[(2-methoxy-2-oxoethyl)amino]benzoic acid
CID 898305
propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 62315641
N,N'-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 59542856
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 46945588

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate?
The IUPAC name of propan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate (CID 142097819) is propan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate is CC(C)OC(=O)CNc1ccc(/C(N)=N/O)cc1.
What is the InChIKey of propan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate?
The InChIKey is UOPWWAUWJBPTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(2)18-11(16)7-14-10-5-3-9(4-6-10)12(13)15-17/h3-6,8,14,17H,7H2,1-2H3,(H2,13,15).
What are the key properties of propan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate?
propan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate has a molecular weight of 251.29 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate is sourced from PubChem (CID 142097819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).