(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide

C22H25N3O4 — CID 166480664

IUPAC(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc2cc(N3CC3)ccc2c1)C(=O)NCCOCCOCCO
InChIInChI=1S/C22H25N3O4/c23-16-20(22(27)24-5-9-28-11-12-29-10-8-26)14-17-1-2-19-15-21(25-6-7-25)4-3-18(19)13-17/h1-4,13-15,26H,5-12H2,(H,24,27)/b20-14+
InChIKeyIBXGUGJSXKCOOB-XSFVSMFZSA-N
MW395.46 g/mol
LogP1.71
Rot. Bonds11

About (E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide

(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide (PubChem CID 166480664) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide
PubChem CID166480664
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc2cc(N3CC3)ccc2c1)C(=O)NCCOCCOCCO
InChIInChI=1S/C22H25N3O4/c23-16-20(22(27)24-5-9-28-11-12-29-10-8-26)14-17-1-2-19-15-21(25-6-7-25)4-3-18(19)13-17/h1-4,13-15,26H,5-12H2,(H,24,27)/b20-14+
InChIKeyIBXGUGJSXKCOOB-XSFVSMFZSA-N
XLogP1.71
TPSA94.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide
CID 166480465
(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 propanoate
CID 177047614
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 2-aminoacetate
CID 177047687
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
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
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
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)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 177047727
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
(E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide
CID 130375143

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide (CID 166480664) is (E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide is N#C/C(=C\c1ccc2cc(N3CC3)ccc2c1)C(=O)NCCOCCOCCO.
What is the InChIKey of (E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide?
The InChIKey is IBXGUGJSXKCOOB-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H25N3O4/c23-16-20(22(27)24-5-9-28-11-12-29-10-8-26)14-17-1-2-19-15-21(25-6-7-25)4-3-18(19)13-17/h1-4,13-15,26H,5-12H2,(H,24,27)/b20-14+.
What are the key properties of (E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide?
(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide has a molecular weight of 395.46 g/mol, XLogP of 1.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide is sourced from PubChem (CID 166480664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).