ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate

C24H29N3O4 — CID 15549899

IUPACethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OC(=O)C3CCC(CN=C(N)N)CC3)cc2)cc1
InChIInChI=1S/C24H29N3O4/c1-2-30-22(28)19-9-7-17(8-10-19)18-11-13-21(14-12-18)31-23(29)20-5-3-16(4-6-20)15-27-24(25)26/h7-14,16,20H,2-6,15H2,1H3,(H4,25,26,27)
InChIKeyUCPQWOWHGWNBQZ-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.52
Rot. Bonds7

About ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate

ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate (PubChem CID 15549899) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate
PubChem CID15549899
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Nameethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OC(=O)C3CCC(CN=C(N)N)CC3)cc2)cc1
InChIInChI=1S/C24H29N3O4/c1-2-30-22(28)19-9-7-17(8-10-19)18-11-13-21(14-12-18)31-23(29)20-5-3-16(4-6-20)15-27-24(25)26/h7-14,16,20H,2-6,15H2,1H3,(H4,25,26,27)
InChIKeyUCPQWOWHGWNBQZ-UHFFFAOYSA-N
XLogP3.52
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.52
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate?
The IUPAC name of ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate (CID 15549899) is ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OC(=O)C3CCC(CN=C(N)N)CC3)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate?
The InChIKey is UCPQWOWHGWNBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-2-30-22(28)19-9-7-17(8-10-19)18-11-13-21(14-12-18)31-23(29)20-5-3-16(4-6-20)15-27-24(25)26/h7-14,16,20H,2-6,15H2,1H3,(H4,25,26,27).
What are the key properties of ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate?
ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate has a molecular weight of 423.51 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate is sourced from PubChem (CID 15549899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).