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

C23H27N3O4 — CID 166480465

IUPAC(E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide
SMILESCC1CN1c1ccc2cc(/C=C(\C#N)C(=O)NCCOCCOCCO)ccc2c1
InChIInChI=1S/C23H27N3O4/c1-17-16-26(17)22-5-4-19-12-18(2-3-20(19)14-22)13-21(15-24)23(28)25-6-8-29-10-11-30-9-7-27/h2-5,12-14,17,27H,6-11,16H2,1H3,(H,25,28)/b21-13+
InChIKeyRMRKKIOJKHGZPH-FYJGNVAPSA-N
MW409.49 g/mol
LogP2.10
Rot. Bonds11

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

(E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide (PubChem CID 166480465) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide
PubChem CID166480465
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide
SMILESCC1CN1c1ccc2cc(/C=C(\C#N)C(=O)NCCOCCOCCO)ccc2c1
InChIInChI=1S/C23H27N3O4/c1-17-16-26(17)22-5-4-19-12-18(2-3-20(19)14-22)13-21(15-24)23(28)25-6-8-29-10-11-30-9-7-27/h2-5,12-14,17,27H,6-11,16H2,1H3,(H,25,28)/b21-13+
InChIKeyRMRKKIOJKHGZPH-FYJGNVAPSA-N
XLogP2.10
TPSA94.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.10
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'}

Analyze (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 166480664
(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile
CID 166480605
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate
CID 177047614
(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 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-[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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide (CID 166480465) is (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide is CC1CN1c1ccc2cc(/C=C(\C#N)C(=O)NCCOCCOCCO)ccc2c1.
What is the InChIKey of (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide?
The InChIKey is RMRKKIOJKHGZPH-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-17-16-26(17)22-5-4-19-12-18(2-3-20(19)14-22)13-21(15-24)23(28)25-6-8-29-10-11-30-9-7-27/h2-5,12-14,17,27H,6-11,16H2,1H3,(H,25,28)/b21-13+.
What are the key properties of (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide?
(E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide has a molecular weight of 409.49 g/mol, XLogP of 2.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-[6-(2-methylaziridin-1-yl)naphthalen-2-yl]prop-2-enamide is sourced from PubChem (CID 166480465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).