[(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate

C16H17N3O3 — CID 8778912

IUPAC[(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O/N=C(/N)c2ccccn2)cc1
InChIInChI=1S/C16H17N3O3/c1-2-11-21-13-8-6-12(7-9-13)16(20)22-19-15(17)14-5-3-4-10-18-14/h3-10H,2,11H2,1H3,(H2,17,19)
InChIKeyAHDGYIKGBFENJL-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.35
Rot. Bonds6

About [(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate

[(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate (PubChem CID 8778912) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is [(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate.

Molecular Properties

Compound Name[(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate
PubChem CID8778912
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name[(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O/N=C(/N)c2ccccn2)cc1
InChIInChI=1S/C16H17N3O3/c1-2-11-21-13-8-6-12(7-9-13)16(20)22-19-15(17)14-5-3-4-10-18-14/h3-10H,2,11H2,1H3,(H2,17,19)
InChIKeyAHDGYIKGBFENJL-UHFFFAOYSA-N
XLogP2.35
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

(4-propoxyphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 38786072
[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 2462291
[[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate
CID 3752661
propyl 4-(pyridine-2-carbonylamino)benzoate
CID 17353106
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
propyl 4-butoxybenzoate
CID 43389566
[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate
CID 17380525
[4-[2-(diethylamino)ethoxy]phenyl]-pyridin-2-ylmethanone
CID 125474500
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
4-(4-propoxyphenyl)benzamide
CID 23771495
2-(methylamino)ethyl pyridine-2-carboxylate
CID 23103066
4-[(4-propoxyphenoxy)methyl]benzamide
CID 24605968

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate?
The IUPAC name of [(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate (CID 8778912) is [(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate.
What is the SMILES notation for [(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate?
The canonical SMILES for [(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate is CCCOc1ccc(C(=O)O/N=C(/N)c2ccccn2)cc1.
What is the InChIKey of [(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate?
The InChIKey is AHDGYIKGBFENJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-2-11-21-13-8-6-12(7-9-13)16(20)22-19-15(17)14-5-3-4-10-18-14/h3-10H,2,11H2,1H3,(H2,17,19).
What are the key properties of [(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate?
[(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate has a molecular weight of 299.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate is sourced from PubChem (CID 8778912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).