methyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate

C14H21N3O3 — CID 88577179

IUPACmethyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate
SMILESCOC(=O)C(C)N(C)C(C)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C14H21N3O3/c1-9(17(3)10(2)14(18)20-4)11-5-7-12(8-6-11)13(15)16-19/h5-10,19H,1-4H3,(H2,15,16)
InChIKeyONWQZOKMWGZUBW-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.34
Rot. Bonds5

About methyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate

methyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate (PubChem CID 88577179) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate
PubChem CID88577179
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate
SMILESCOC(=O)C(C)N(C)C(C)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C14H21N3O3/c1-9(17(3)10(2)14(18)20-4)11-5-7-12(8-6-11)13(15)16-19/h5-10,19H,1-4H3,(H2,15,16)
InChIKeyONWQZOKMWGZUBW-UHFFFAOYSA-N
XLogP1.34
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate?
The IUPAC name of methyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate (CID 88577179) is methyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate.
What is the SMILES notation for methyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate?
The canonical SMILES for methyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate is COC(=O)C(C)N(C)C(C)c1ccc(/C(N)=N/O)cc1.
What is the InChIKey of methyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate?
The InChIKey is ONWQZOKMWGZUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(17(3)10(2)14(18)20-4)11-5-7-12(8-6-11)13(15)16-19/h5-10,19H,1-4H3,(H2,15,16).
What are the key properties of methyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate?
methyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate has a molecular weight of 279.34 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate is sourced from PubChem (CID 88577179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).