ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate

C24H28N4O3 — CID 70073723

IUPACethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate
SMILESCCOC(=O)C(Cc1ccc(C#N)cc1)NC(=O)CCCCc1ccc(C=NN)cc1
InChIInChI=1S/C24H28N4O3/c1-2-31-24(30)22(15-19-9-11-20(16-25)12-10-19)28-23(29)6-4-3-5-18-7-13-21(14-8-18)17-27-26/h7-14,17,22H,2-6,15,26H2,1H3,(H,28,29)
InChIKeyCKOOVIZICKARMO-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.85
Rot. Bonds11

About ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate

ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate (PubChem CID 70073723) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate
PubChem CID70073723
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Nameethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate
SMILESCCOC(=O)C(Cc1ccc(C#N)cc1)NC(=O)CCCCc1ccc(C=NN)cc1
InChIInChI=1S/C24H28N4O3/c1-2-31-24(30)22(15-19-9-11-20(16-25)12-10-19)28-23(29)6-4-3-5-18-7-13-21(14-8-18)17-27-26/h7-14,17,22H,2-6,15,26H2,1H3,(H,28,29)
InChIKeyCKOOVIZICKARMO-UHFFFAOYSA-N
XLogP2.85
TPSA117.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate
CID 70074078
ethyl 2-acetamido-3-(4-cyanophenyl)propanoate
CID 10869023
2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid
CID 67858747
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552
ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
CID 154677525
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 89233944
4-[(4-decylphenyl)iminomethyl]benzonitrile
CID 21396735
ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate
CID 12986288
[1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 139301066

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate?
The IUPAC name of ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate (CID 70073723) is ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate.
What is the SMILES notation for ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate?
The canonical SMILES for ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate is CCOC(=O)C(Cc1ccc(C#N)cc1)NC(=O)CCCCc1ccc(C=NN)cc1.
What is the InChIKey of ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate?
The InChIKey is CKOOVIZICKARMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-2-31-24(30)22(15-19-9-11-20(16-25)12-10-19)28-23(29)6-4-3-5-18-7-13-21(14-8-18)17-27-26/h7-14,17,22H,2-6,15,26H2,1H3,(H,28,29).
What are the key properties of ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate?
ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate has a molecular weight of 420.51 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate is sourced from PubChem (CID 70073723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).