ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate

C16H16ClN3O3 — CID 169368008

IUPACethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Oc2cccc(/N=C(/N)CCl)c2)c1
InChIInChI=1S/C16H16ClN3O3/c1-2-22-16(21)11-6-7-19-15(8-11)23-13-5-3-4-12(9-13)20-14(18)10-17/h3-9H,2,10H2,1H3,(H2,18,20)
InChIKeyKUFXMZIVBMJHNA-UHFFFAOYSA-N
MW333.78 g/mol
LogP3.28
Rot. Bonds6

About ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate

ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate (PubChem CID 169368008) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate
PubChem CID169368008
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Nameethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Oc2cccc(/N=C(/N)CCl)c2)c1
InChIInChI=1S/C16H16ClN3O3/c1-2-22-16(21)11-6-7-19-15(8-11)23-13-5-3-4-12(9-13)20-14(18)10-17/h3-9H,2,10H2,1H3,(H2,18,20)
InChIKeyKUFXMZIVBMJHNA-UHFFFAOYSA-N
XLogP3.28
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-azidophenoxy)pyridine-4-carboxylate
CID 169325853
ethyl 2-(3-bromophenoxy)pyridine-4-carboxylate
CID 169336832
ethyl 2-(3-acetylphenoxy)pyridine-4-carboxylate
CID 71668879
ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169368107
ethyl 2-[3-[(2-cyanoacetyl)amino]phenoxy]pyridine-4-carboxylate
CID 168522708
ethyl 2-(4-azidophenoxy)pyridine-4-carboxylate
CID 169325893
ethyl 2-[4-(furan-2-yl)phenoxy]pyridine-4-carboxylate
CID 168527232
ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate
CID 169369720
ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate
CID 169329828
methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169366929
2-chloro-N'-[3-(3-trimethoxysilylpropoxy)phenyl]ethanimidamide
CID 169368917
methyl 2-(3-formamidophenoxy)pyridine-4-carboxylate
CID 168652704

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate (CID 169368008) is ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate is CCOC(=O)c1ccnc(Oc2cccc(/N=C(/N)CCl)c2)c1.
What is the InChIKey of ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate?
The InChIKey is KUFXMZIVBMJHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-2-22-16(21)11-6-7-19-15(8-11)23-13-5-3-4-12(9-13)20-14(18)10-17/h3-9H,2,10H2,1H3,(H2,18,20).
What are the key properties of ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate?
ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate has a molecular weight of 333.78 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate is sourced from PubChem (CID 169368008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).