(methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate

C13H17N3O3 — CID 138703182

IUPAC(methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate
SMILES[H]/N=C(\ONCOC)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C13H17N3O3/c1-9(2)18-12-5-4-10(6-11(12)7-14)13(15)19-16-8-17-3/h4-6,9,15-16H,8H2,1-3H3/b15-13-
InChIKeySBKGMKHCTKYPDL-SQFISAMPSA-N
MW263.30 g/mol
LogP1.80
Rot. Bonds6

About (methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate

(methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate (PubChem CID 138703182) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate.

Molecular Properties

Compound Name(methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate
PubChem CID138703182
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate
SMILES[H]/N=C(\ONCOC)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C13H17N3O3/c1-9(2)18-12-5-4-10(6-11(12)7-14)13(15)19-16-8-17-3/h4-6,9,15-16H,8H2,1-3H3/b15-13-
InChIKeySBKGMKHCTKYPDL-SQFISAMPSA-N
XLogP1.80
TPSA87.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate?
The IUPAC name of (methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate (CID 138703182) is (methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate.
What is the SMILES notation for (methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate?
The canonical SMILES for (methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate is [H]/N=C(\ONCOC)c1ccc(OC(C)C)c(C#N)c1.
What is the InChIKey of (methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate?
The InChIKey is SBKGMKHCTKYPDL-SQFISAMPSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9(2)18-12-5-4-10(6-11(12)7-14)13(15)19-16-8-17-3/h4-6,9,15-16H,8H2,1-3H3/b15-13-.
What are the key properties of (methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate?
(methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate has a molecular weight of 263.30 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate is sourced from PubChem (CID 138703182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).