(E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid

C20H23ClN4O3 — CID 142618815

IUPAC(E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)Oc1ccc(-c2ccc(N3CCCCC3)cc2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O3/c21-17-12-15(28-19(22)18(24-23)20(26)27)8-9-16(17)13-4-6-14(7-5-13)25-10-2-1-3-11-25/h4-9,12,24H,1-3,10-11,22-23H2,(H,26,27)/b19-18+
InChIKeyBHQBPCUTQCPPEE-VHEBQXMUSA-N
MW402.88 g/mol
LogP3.05
Rot. Bonds6

About (E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid

(E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid (PubChem CID 142618815) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is (E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid
PubChem CID142618815
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name(E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)Oc1ccc(-c2ccc(N3CCCCC3)cc2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O3/c21-17-12-15(28-19(22)18(24-23)20(26)27)8-9-16(17)13-4-6-14(7-5-13)25-10-2-1-3-11-25/h4-9,12,24H,1-3,10-11,22-23H2,(H,26,27)/b19-18+
InChIKeyBHQBPCUTQCPPEE-VHEBQXMUSA-N
XLogP3.05
TPSA113.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.05
H-Bond Donors ≤ 54
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 (E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid?
The IUPAC name of (E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid (CID 142618815) is (E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid?
The canonical SMILES for (E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid is NN/C(C(=O)O)=C(\N)Oc1ccc(-c2ccc(N3CCCCC3)cc2)c(Cl)c1.
What is the InChIKey of (E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid?
The InChIKey is BHQBPCUTQCPPEE-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c21-17-12-15(28-19(22)18(24-23)20(26)27)8-9-16(17)13-4-6-14(7-5-13)25-10-2-1-3-11-25/h4-9,12,24H,1-3,10-11,22-23H2,(H,26,27)/b19-18+.
What are the key properties of (E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid?
(E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid has a molecular weight of 402.88 g/mol, XLogP of 3.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 142618815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).