3-(4-methylpiperazin-1-yl)propyl naphthalene-2-carboxylate

C19H24N2O2 — CID 171343774

IUPAC3-(4-methylpiperazin-1-yl)propyl naphthalene-2-carboxylate
SMILESCN1CCN(CCCOC(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C19H24N2O2/c1-20-10-12-21(13-11-20)9-4-14-23-19(22)18-8-7-16-5-2-3-6-17(16)15-18/h2-3,5-8,15H,4,9-14H2,1H3
InChIKeyXGWTYMRRVDFIEO-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.63
Rot. Bonds5

About 3-(4-methylpiperazin-1-yl)propyl naphthalene-2-carboxylate

3-(4-methylpiperazin-1-yl)propyl naphthalene-2-carboxylate (PubChem CID 171343774) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propyl naphthalene-2-carboxylate
PubChem CID171343774
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name3-(4-methylpiperazin-1-yl)propyl naphthalene-2-carboxylate
SMILESCN1CCN(CCCOC(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C19H24N2O2/c1-20-10-12-21(13-11-20)9-4-14-23-19(22)18-8-7-16-5-2-3-6-17(16)15-18/h2-3,5-8,15H,4,9-14H2,1H3
InChIKeyXGWTYMRRVDFIEO-UHFFFAOYSA-N
XLogP2.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propyl naphthalene-2-carboxylate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl naphthalene-2-carboxylate (CID 171343774) is 3-(4-methylpiperazin-1-yl)propyl naphthalene-2-carboxylate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl naphthalene-2-carboxylate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl naphthalene-2-carboxylate is CN1CCN(CCCOC(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl naphthalene-2-carboxylate?
The InChIKey is XGWTYMRRVDFIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-20-10-12-21(13-11-20)9-4-14-23-19(22)18-8-7-16-5-2-3-6-17(16)15-18/h2-3,5-8,15H,4,9-14H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)propyl naphthalene-2-carboxylate?
3-(4-methylpiperazin-1-yl)propyl naphthalene-2-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propyl naphthalene-2-carboxylate is sourced from PubChem (CID 171343774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).