ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate

C17H22N3O2+ — CID 6926330

IUPACethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccccc1N1CC[NH+](C)CC1
InChIInChI=1S/C17H21N3O2/c1-3-22-17(21)15(13-18)12-14-6-4-5-7-16(14)20-10-8-19(2)9-11-20/h4-7,12H,3,8-11H2,1-2H3/p+1
InChIKeyATKRVCALWAFDID-UHFFFAOYSA-O
MW300.38 g/mol
LogP0.49
Rot. Bonds4

About ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate

ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate (PubChem CID 6926330) has the molecular formula C17H22N3O2+ and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate
PubChem CID6926330
Molecular FormulaC17H22N3O2+
Molecular Weight300.38 g/mol
Exact Mass300.17
IUPAC Nameethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccccc1N1CC[NH+](C)CC1
InChIInChI=1S/C17H21N3O2/c1-3-22-17(21)15(13-18)12-14-6-4-5-7-16(14)20-10-8-19(2)9-11-20/h4-7,12H,3,8-11H2,1-2H3/p+1
InChIKeyATKRVCALWAFDID-UHFFFAOYSA-O
XLogP0.49
TPSA57.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 139578032
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CID 10623831
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2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate
CID 5400987
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate (CID 6926330) is ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate is CCOC(=O)C(C#N)=Cc1ccccc1N1CC[NH+](C)CC1.
What is the InChIKey of ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate?
The InChIKey is ATKRVCALWAFDID-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O2/c1-3-22-17(21)15(13-18)12-14-6-4-5-7-16(14)20-10-8-19(2)9-11-20/h4-7,12H,3,8-11H2,1-2H3/p+1.
What are the key properties of ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate?
ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate has a molecular weight of 300.38 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 6926330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).