[3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate

C15H20N4O2 — CID 168592350

IUPAC[3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate
SMILESNC(N)=NN=Cc1cccc(OC(=O)C2CCCCC2)c1
InChIInChI=1S/C15H20N4O2/c16-15(17)19-18-10-11-5-4-8-13(9-11)21-14(20)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H4,16,17,19)
InChIKeyJRPYBCKUEXZYEZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.78
Rot. Bonds4

About [3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate

[3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate (PubChem CID 168592350) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is [3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate
PubChem CID168592350
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name[3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate
SMILESNC(N)=NN=Cc1cccc(OC(=O)C2CCCCC2)c1
InChIInChI=1S/C15H20N4O2/c16-15(17)19-18-10-11-5-4-8-13(9-11)21-14(20)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H4,16,17,19)
InChIKeyJRPYBCKUEXZYEZ-UHFFFAOYSA-N
XLogP1.78
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 168590619
(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate
CID 91698143
2-[(3-ethoxyphenyl)methylideneamino]guanidine
CID 76880079
(3-acetylphenyl) cyclohexanecarboxylate
CID 86975498
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]guanidine
CID 168592270
ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
CID 71670101
hydron;phenyl cycloheptanecarboxylate
CID 174768034
2-[[3-(4-aminophenoxy)phenyl]methylideneamino]guanidine
CID 168591305
2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]guanidine
CID 168593001
2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine
CID 110340446
(3-aminophenyl) cyclopropanecarboxylate
CID 175156666
[3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate
CID 12764112

Frequently Asked Questions

What is the IUPAC name of [3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate (CID 168592350) is [3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate is NC(N)=NN=Cc1cccc(OC(=O)C2CCCCC2)c1.
What is the InChIKey of [3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate?
The InChIKey is JRPYBCKUEXZYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c16-15(17)19-18-10-11-5-4-8-13(9-11)21-14(20)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H4,16,17,19).
What are the key properties of [3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate?
[3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 168592350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).