ethyl (2E)-2-[(4-benzylphthalazin-1-yl)hydrazinylidene]propanoate

C20H20N4O2 — CID 177490108

IUPACethyl (2E)-2-[(4-benzylphthalazin-1-yl)hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N/Nc1nnc(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C20H20N4O2/c1-3-26-20(25)14(2)21-23-19-17-12-8-7-11-16(17)18(22-24-19)13-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,23,24)/b21-14+
InChIKeyHGTCNUODWLCQDA-KGENOOAVSA-N
MW348.41 g/mol
LogP3.57
Rot. Bonds6

About ethyl (2E)-2-[(4-benzylphthalazin-1-yl)hydrazinylidene]propanoate

ethyl (2E)-2-[(4-benzylphthalazin-1-yl)hydrazinylidene]propanoate (PubChem CID 177490108) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-benzylphthalazin-1-yl)hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4-benzylphthalazin-1-yl)hydrazinylidene]propanoate
PubChem CID177490108
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Nameethyl (2E)-2-[(4-benzylphthalazin-1-yl)hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N/Nc1nnc(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C20H20N4O2/c1-3-26-20(25)14(2)21-23-19-17-12-8-7-11-16(17)18(22-24-19)13-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,23,24)/b21-14+
InChIKeyHGTCNUODWLCQDA-KGENOOAVSA-N
XLogP3.57
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-methoxyphenyl)hydrazinylidene]propanoate
CID 85436397
ethyl (2Z)-2-amino-2-[(2-benzylphenyl)hydrazinylidene]acetate
CID 12857760
1-(4-benzylphthalazin-1-yl)-2-phenylhydrazine
CID 6412969
ethyl (2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoate
CID 13157648
ethyl (2E)-3-phenyl-2-(phenylhydrazinylidene)propanoate
CID 11616153
N-[4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]acetamide
CID 22741957
N-[6-[2-[(4-benzylphthalazin-1-yl)amino]ethylamino]-3-pyridinyl]acetamide
CID 135268489
ethyl (2E)-2-(dibenzylamino)-2-(methylhydrazinylidene)acetate
CID 164518528
ethyl 2-(dibenzylamino)-2-(methylhydrazinylidene)acetate
CID 155703390
ethyl 2-(acridin-3-ylhydrazinylidene)propanoate
CID 23267688
ethyl (2E)-2-[(4-tert-butylphenyl)hydrazinylidene]propanoate
CID 5377178
ethyl (2Z)-2-[(3-bromo-2-methylphenyl)hydrazinylidene]propanoate
CID 87613195

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4-benzylphthalazin-1-yl)hydrazinylidene]propanoate?
The IUPAC name of ethyl (2E)-2-[(4-benzylphthalazin-1-yl)hydrazinylidene]propanoate (CID 177490108) is ethyl (2E)-2-[(4-benzylphthalazin-1-yl)hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (2E)-2-[(4-benzylphthalazin-1-yl)hydrazinylidene]propanoate?
The canonical SMILES for ethyl (2E)-2-[(4-benzylphthalazin-1-yl)hydrazinylidene]propanoate is CCOC(=O)/C(C)=N/Nc1nnc(Cc2ccccc2)c2ccccc12.
What is the InChIKey of ethyl (2E)-2-[(4-benzylphthalazin-1-yl)hydrazinylidene]propanoate?
The InChIKey is HGTCNUODWLCQDA-KGENOOAVSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-3-26-20(25)14(2)21-23-19-17-12-8-7-11-16(17)18(22-24-19)13-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,23,24)/b21-14+.
What are the key properties of ethyl (2E)-2-[(4-benzylphthalazin-1-yl)hydrazinylidene]propanoate?
ethyl (2E)-2-[(4-benzylphthalazin-1-yl)hydrazinylidene]propanoate has a molecular weight of 348.41 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4-benzylphthalazin-1-yl)hydrazinylidene]propanoate is sourced from PubChem (CID 177490108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).