ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate

C15H22N4O3 — CID 168592145

IUPACethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1cccc(C=NN=C(N)N)c1
InChIInChI=1S/C15H22N4O3/c1-2-21-14(20)8-3-4-9-22-13-7-5-6-12(10-13)11-18-19-15(16)17/h5-7,10-11H,2-4,8-9H2,1H3,(H4,16,17,19)
InChIKeyPDKBEXOTIMRSLG-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.41
Rot. Bonds9

About ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate

ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate (PubChem CID 168592145) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate
PubChem CID168592145
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Nameethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1cccc(C=NN=C(N)N)c1
InChIInChI=1S/C15H22N4O3/c1-2-21-14(20)8-3-4-9-22-13-7-5-6-12(10-13)11-18-19-15(16)17/h5-7,10-11H,2-4,8-9H2,1H3,(H4,16,17,19)
InChIKeyPDKBEXOTIMRSLG-UHFFFAOYSA-N
XLogP1.41
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
CID 71670101
2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine
CID 110340446
2-[(3-ethoxyphenyl)methylideneamino]guanidine
CID 76880079
ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate
CID 168535660
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]guanidine
CID 168592270
ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate
CID 168599498
2-[[3-[(4-benzoylphenyl)methoxy]phenyl]methylideneamino]guanidine
CID 74184183
[(3-butoxyphenyl)methylideneamino]urea
CID 168531918
2-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 110338183
2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]guanidine
CID 168592571
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 3-(3-hydroxyphenoxy)propanoate
CID 156769963

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate?
The IUPAC name of ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate (CID 168592145) is ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate.
What is the SMILES notation for ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate?
The canonical SMILES for ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate is CCOC(=O)CCCCOc1cccc(C=NN=C(N)N)c1.
What is the InChIKey of ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate?
The InChIKey is PDKBEXOTIMRSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-2-21-14(20)8-3-4-9-22-13-7-5-6-12(10-13)11-18-19-15(16)17/h5-7,10-11H,2-4,8-9H2,1H3,(H4,16,17,19).
What are the key properties of ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate?
ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate has a molecular weight of 306.37 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate is sourced from PubChem (CID 168592145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).