(E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

C26H25N3O2 — CID 1356957

IUPAC(E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCCOc1ccc2ccccc2c1/C=C(\C#N)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H25N3O2/c1-2-31-25-13-12-20-8-6-7-11-23(20)24(25)18-21(19-27)26(30)29-16-14-28(15-17-29)22-9-4-3-5-10-22/h3-13,18H,2,14-17H2,1H3/b21-18+
InChIKeyXLVHIYKRYMFUTM-DYTRJAOYSA-N
MW411.51 g/mol
LogP4.49
Rot. Bonds5

About (E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

(E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 1356957) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID1356957
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name(E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCCOc1ccc2ccccc2c1/C=C(\C#N)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H25N3O2/c1-2-31-25-13-12-20-8-6-7-11-23(20)24(25)18-21(19-27)26(30)29-16-14-28(15-17-29)22-9-4-3-5-10-22/h3-13,18H,2,14-17H2,1H3/b21-18+
InChIKeyXLVHIYKRYMFUTM-DYTRJAOYSA-N
XLogP4.49
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
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'}

Analyze (E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 1356957) is (E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is CCOc1ccc2ccccc2c1/C=C(\C#N)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is XLVHIYKRYMFUTM-DYTRJAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-2-31-25-13-12-20-8-6-7-11-23(20)24(25)18-21(19-27)26(30)29-16-14-28(15-17-29)22-9-4-3-5-10-22/h3-13,18H,2,14-17H2,1H3/b21-18+.
What are the key properties of (E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
(E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 411.51 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 1356957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).