3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate

C22H25N3O3 — CID 146403414

IUPAC3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate
SMILESCC(=O)OCCCN1CCN(C(=O)c2ccc3cc(CC#N)ccc3c2)CC1
InChIInChI=1S/C22H25N3O3/c1-17(26)28-14-2-9-24-10-12-25(13-11-24)22(27)21-6-5-19-15-18(7-8-23)3-4-20(19)16-21/h3-6,15-16H,2,7,9-14H2,1H3
InChIKeyHKBJAXVJVBLXTI-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.62
Rot. Bonds6

About 3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate

3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate (PubChem CID 146403414) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate.

Molecular Properties

Compound Name3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate
PubChem CID146403414
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate
SMILESCC(=O)OCCCN1CCN(C(=O)c2ccc3cc(CC#N)ccc3c2)CC1
InChIInChI=1S/C22H25N3O3/c1-17(26)28-14-2-9-24-10-12-25(13-11-24)22(27)21-6-5-19-15-18(7-8-23)3-4-20(19)16-21/h3-6,15-16H,2,7,9-14H2,1H3
InChIKeyHKBJAXVJVBLXTI-UHFFFAOYSA-N
XLogP2.62
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate 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 3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate?
The IUPAC name of 3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate (CID 146403414) is 3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate.
What is the SMILES notation for 3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate?
The canonical SMILES for 3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate is CC(=O)OCCCN1CCN(C(=O)c2ccc3cc(CC#N)ccc3c2)CC1.
What is the InChIKey of 3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate?
The InChIKey is HKBJAXVJVBLXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-17(26)28-14-2-9-24-10-12-25(13-11-24)22(27)21-6-5-19-15-18(7-8-23)3-4-20(19)16-21/h3-6,15-16H,2,7,9-14H2,1H3.
What are the key properties of 3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate?
3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate has a molecular weight of 379.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(cyanomethyl)naphthalene-2-carbonyl]piperazin-1-yl]propyl acetate is sourced from PubChem (CID 146403414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).