ethyl (E)-3-amino-3-(4-ethyl-4-propylcyclohexyl)oxy-2-hydrazinylprop-2-enoate

C16H31N3O3 — CID 155746224

IUPACethyl (E)-3-amino-3-(4-ethyl-4-propylcyclohexyl)oxy-2-hydrazinylprop-2-enoate
SMILESCCCC1(CC)CCC(O/C(N)=C(/NN)C(=O)OCC)CC1
InChIInChI=1S/C16H31N3O3/c1-4-9-16(5-2)10-7-12(8-11-16)22-14(17)13(19-18)15(20)21-6-3/h12,19H,4-11,17-18H2,1-3H3/b14-13+
InChIKeyJGRAPXLEHKGWQE-BUHFOSPRSA-N
MW313.44 g/mol
LogP2.30
Rot. Bonds8

About ethyl (E)-3-amino-3-(4-ethyl-4-propylcyclohexyl)oxy-2-hydrazinylprop-2-enoate

ethyl (E)-3-amino-3-(4-ethyl-4-propylcyclohexyl)oxy-2-hydrazinylprop-2-enoate (PubChem CID 155746224) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is ethyl (E)-3-amino-3-(4-ethyl-4-propylcyclohexyl)oxy-2-hydrazinylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-3-(4-ethyl-4-propylcyclohexyl)oxy-2-hydrazinylprop-2-enoate
PubChem CID155746224
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nameethyl (E)-3-amino-3-(4-ethyl-4-propylcyclohexyl)oxy-2-hydrazinylprop-2-enoate
SMILESCCCC1(CC)CCC(O/C(N)=C(/NN)C(=O)OCC)CC1
InChIInChI=1S/C16H31N3O3/c1-4-9-16(5-2)10-7-12(8-11-16)22-14(17)13(19-18)15(20)21-6-3/h12,19H,4-11,17-18H2,1-3H3/b14-13+
InChIKeyJGRAPXLEHKGWQE-BUHFOSPRSA-N
XLogP2.30
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (E)-3-amino-3-(4-ethyl-4-propylcyclohexyl)oxy-2-hydrazinylprop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-3-(4-ethyl-4-propylcyclohexyl)oxy-2-hydrazinylprop-2-enoate (CID 155746224) is ethyl (E)-3-amino-3-(4-ethyl-4-propylcyclohexyl)oxy-2-hydrazinylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-3-(4-ethyl-4-propylcyclohexyl)oxy-2-hydrazinylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-3-(4-ethyl-4-propylcyclohexyl)oxy-2-hydrazinylprop-2-enoate is CCCC1(CC)CCC(O/C(N)=C(/NN)C(=O)OCC)CC1.
What is the InChIKey of ethyl (E)-3-amino-3-(4-ethyl-4-propylcyclohexyl)oxy-2-hydrazinylprop-2-enoate?
The InChIKey is JGRAPXLEHKGWQE-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-4-9-16(5-2)10-7-12(8-11-16)22-14(17)13(19-18)15(20)21-6-3/h12,19H,4-11,17-18H2,1-3H3/b14-13+.
What are the key properties of ethyl (E)-3-amino-3-(4-ethyl-4-propylcyclohexyl)oxy-2-hydrazinylprop-2-enoate?
ethyl (E)-3-amino-3-(4-ethyl-4-propylcyclohexyl)oxy-2-hydrazinylprop-2-enoate has a molecular weight of 313.44 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-3-(4-ethyl-4-propylcyclohexyl)oxy-2-hydrazinylprop-2-enoate is sourced from PubChem (CID 155746224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).