[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate

C17H24N4O3 — CID 168590619

IUPAC[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate
SMILESCCOc1cc(C=NN=C(N)N)ccc1OC(=O)C1CCCCC1
InChIInChI=1S/C17H24N4O3/c1-2-23-15-10-12(11-20-21-17(18)19)8-9-14(15)24-16(22)13-6-4-3-5-7-13/h8-11,13H,2-7H2,1H3,(H4,18,19,21)
InChIKeyBJLZTQAVOPIXCS-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.18
Rot. Bonds6

About [4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate

[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate (PubChem CID 168590619) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is [4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate
PubChem CID168590619
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate
SMILESCCOc1cc(C=NN=C(N)N)ccc1OC(=O)C1CCCCC1
InChIInChI=1S/C17H24N4O3/c1-2-23-15-10-12(11-20-21-17(18)19)8-9-14(15)24-16(22)13-6-4-3-5-7-13/h8-11,13H,2-7H2,1H3,(H4,18,19,21)
InChIKeyBJLZTQAVOPIXCS-UHFFFAOYSA-N
XLogP2.18
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate
CID 168612616
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
[3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate
CID 168592350
2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid
CID 168592580
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 1193371
2-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 112538748
2-[(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 168590622
(2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid
CID 66513851
[4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 2956786
(4-formyl-2-methoxyphenyl) cyclohexanecarboxylate
CID 4504529
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 168612691
ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
CID 168592108

Frequently Asked Questions

What is the IUPAC name of [4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate (CID 168590619) is [4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate is CCOc1cc(C=NN=C(N)N)ccc1OC(=O)C1CCCCC1.
What is the InChIKey of [4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate?
The InChIKey is BJLZTQAVOPIXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-2-23-15-10-12(11-20-21-17(18)19)8-9-14(15)24-16(22)13-6-4-3-5-7-13/h8-11,13H,2-7H2,1H3,(H4,18,19,21).
What are the key properties of [4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate?
[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate is sourced from PubChem (CID 168590619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).