[(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate

C16H17N3O3 — CID 8779173

IUPAC[(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate
SMILESCC(C)Oc1cccc(C(=O)O/N=C(/N)c2cccnc2)c1
InChIInChI=1S/C16H17N3O3/c1-11(2)21-14-7-3-5-12(9-14)16(20)22-19-15(17)13-6-4-8-18-10-13/h3-11H,1-2H3,(H2,17,19)
InChIKeySSDMCIWSMRDIDP-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.35
Rot. Bonds5

About [(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate

[(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate (PubChem CID 8779173) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is [(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate
PubChem CID8779173
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name[(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate
SMILESCC(C)Oc1cccc(C(=O)O/N=C(/N)c2cccnc2)c1
InChIInChI=1S/C16H17N3O3/c1-11(2)21-14-7-3-5-12(9-14)16(20)22-19-15(17)13-6-4-8-18-10-13/h3-11H,1-2H3,(H2,17,19)
InChIKeySSDMCIWSMRDIDP-UHFFFAOYSA-N
XLogP2.35
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
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_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate
CID 2877109
[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate
CID 4206330
N'-methoxypyridine-3-carboximidamide
CID 82467799
[[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate
CID 2886927
[[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate
CID 2913540
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate
CID 19291853
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2915752
3-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 4552071
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate
CID 5349034
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 177377248
methyl 3-propan-2-yloxy-5-pyridin-3-yloxybenzoate
CID 174658028
[[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2914533

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate?
The IUPAC name of [(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate (CID 8779173) is [(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate.
What is the SMILES notation for [(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate?
The canonical SMILES for [(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate is CC(C)Oc1cccc(C(=O)O/N=C(/N)c2cccnc2)c1.
What is the InChIKey of [(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate?
The InChIKey is SSDMCIWSMRDIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-11(2)21-14-7-3-5-12(9-14)16(20)22-19-15(17)13-6-4-8-18-10-13/h3-11H,1-2H3,(H2,17,19).
What are the key properties of [(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate?
[(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate has a molecular weight of 299.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate is sourced from PubChem (CID 8779173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).