ethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate

C18H25N3O4 — CID 91058570

IUPACethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2ccc(NC(=O)C(=O)NN)cc2)CC1
InChIInChI=1S/C18H25N3O4/c1-2-25-16(22)11-12-3-5-13(6-4-12)14-7-9-15(10-8-14)20-17(23)18(24)21-19/h7-10,12-13H,2-6,11,19H2,1H3,(H,20,23)(H,21,24)
InChIKeyBGSYTXPQYULBHF-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.84
Rot. Bonds5

About ethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate

ethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate (PubChem CID 91058570) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate
PubChem CID91058570
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nameethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2ccc(NC(=O)C(=O)NN)cc2)CC1
InChIInChI=1S/C18H25N3O4/c1-2-25-16(22)11-12-3-5-13(6-4-12)14-7-9-15(10-8-14)20-17(23)18(24)21-19/h7-10,12-13H,2-6,11,19H2,1H3,(H,20,23)(H,21,24)
InChIKeyBGSYTXPQYULBHF-UHFFFAOYSA-N
XLogP1.84
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate (CID 91058570) is ethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(c2ccc(NC(=O)C(=O)NN)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate?
The InChIKey is BGSYTXPQYULBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-2-25-16(22)11-12-3-5-13(6-4-12)14-7-9-15(10-8-14)20-17(23)18(24)21-19/h7-10,12-13H,2-6,11,19H2,1H3,(H,20,23)(H,21,24).
What are the key properties of ethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate?
ethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate has a molecular weight of 347.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 91058570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).