2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate

C28H35N3O5 — CID 177047614

IUPAC2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate
SMILESCCC(=O)OCCOCCOCCNC(=O)/C(C#N)=C/c1ccc2cc(N3CCCCC3)ccc2c1
InChIInChI=1S/C28H35N3O5/c1-2-27(32)36-17-16-35-15-14-34-13-10-30-28(33)25(21-29)19-22-6-7-24-20-26(9-8-23(24)18-22)31-11-4-3-5-12-31/h6-9,18-20H,2-5,10-17H2,1H3,(H,30,33)/b25-19+
InChIKeyNPQIVVZKWJUPNP-NCELDCMTSA-N
MW493.60 g/mol
LogP3.84
Rot. Bonds13

About 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate

2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate (PubChem CID 177047614) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate.

Molecular Properties

Compound Name2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate
PubChem CID177047614
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate
SMILESCCC(=O)OCCOCCOCCNC(=O)/C(C#N)=C/c1ccc2cc(N3CCCCC3)ccc2c1
InChIInChI=1S/C28H35N3O5/c1-2-27(32)36-17-16-35-15-14-34-13-10-30-28(33)25(21-29)19-22-6-7-24-20-26(9-8-23(24)18-22)31-11-4-3-5-12-31/h6-9,18-20H,2-5,10-17H2,1H3,(H,30,33)/b25-19+
InChIKeyNPQIVVZKWJUPNP-NCELDCMTSA-N
XLogP3.84
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 2-aminoacetate
CID 177047687
2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethyl (3R)-3-amino-3-phenylpropanoate
CID 177047624
(Z)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 118384244
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 147371129
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 3-(1H-imidazol-5-yl)propanoate
CID 177047679
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl (2S)-2,6-diaminohexanoate
CID 177047710
(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 166480664
5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 177047684
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 177047727
benzyl 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl hydrogen phosphate
CID 166038764
(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 153371455
(E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide
CID 166480465

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate?
The IUPAC name of 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate (CID 177047614) is 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate.
What is the SMILES notation for 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate?
The canonical SMILES for 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate is CCC(=O)OCCOCCOCCNC(=O)/C(C#N)=C/c1ccc2cc(N3CCCCC3)ccc2c1.
What is the InChIKey of 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate?
The InChIKey is NPQIVVZKWJUPNP-NCELDCMTSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-2-27(32)36-17-16-35-15-14-34-13-10-30-28(33)25(21-29)19-22-6-7-24-20-26(9-8-23(24)18-22)31-11-4-3-5-12-31/h6-9,18-20H,2-5,10-17H2,1H3,(H,30,33)/b25-19+.
What are the key properties of 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate?
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate has a molecular weight of 493.60 g/mol, XLogP of 3.84, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate is sourced from PubChem (CID 177047614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).