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

C16H17N3O3 — CID 142097820

IUPACbenzyl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate
SMILESN/C(=N\O)c1ccc(NCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H17N3O3/c17-16(19-21)13-6-8-14(9-7-13)18-10-15(20)22-11-12-4-2-1-3-5-12/h1-9,18,21H,10-11H2,(H2,17,19)
InChIKeyRMDDUGJBGMMTGV-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.94
Rot. Bonds6

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

benzyl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate (PubChem CID 142097820) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is benzyl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate
PubChem CID142097820
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Namebenzyl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate
SMILESN/C(=N\O)c1ccc(NCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H17N3O3/c17-16(19-21)13-6-8-14(9-7-13)18-10-15(20)22-11-12-4-2-1-3-5-12/h1-9,18,21H,10-11H2,(H2,17,19)
InChIKeyRMDDUGJBGMMTGV-UHFFFAOYSA-N
XLogP1.94
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.94
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-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate
CID 142097819
(4-chlorophenyl)methyl 2-anilinoacetate
CID 65127190
4-(anilinomethyl)-N'-hydroxybenzenecarboximidamide
CID 77025269
ethyl 2-(4-phenylmethoxyanilino)acetate
CID 3652798
ethyl 3-[(2-oxo-2-phenylmethoxyethyl)amino]benzoate
CID 162365695
benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate
CID 123384923
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-benzamidoacetate;ethane
CID 142836612
(3-chlorophenyl)methyl 2-(3-chloroanilino)acetate
CID 65127418
N'-hydroxybenzenecarboximidamide
CID 142861747
4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide
CID 177338651
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate?
The IUPAC name of benzyl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate (CID 142097820) is benzyl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate.
What is the SMILES notation for benzyl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate?
The canonical SMILES for benzyl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate is N/C(=N\O)c1ccc(NCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate?
The InChIKey is RMDDUGJBGMMTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c17-16(19-21)13-6-8-14(9-7-13)18-10-15(20)22-11-12-4-2-1-3-5-12/h1-9,18,21H,10-11H2,(H2,17,19).
What are the key properties of benzyl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate?
benzyl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate has a molecular weight of 299.33 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate is sourced from PubChem (CID 142097820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).