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

C19H24N2O2 — CID 171352447

IUPAC3-(4-methylpiperazin-1-yl)propyl naphthalene-1-carboxylate
SMILESCN1CCN(CCCOC(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C19H24N2O2/c1-20-11-13-21(14-12-20)10-5-15-23-19(22)18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9H,5,10-15H2,1H3
InChIKeyWIHUWBXGYFTMSY-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.63
Rot. Bonds5

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

3-(4-methylpiperazin-1-yl)propyl naphthalene-1-carboxylate (PubChem CID 171352447) 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-1-carboxylate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propyl naphthalene-1-carboxylate
PubChem CID171352447
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name3-(4-methylpiperazin-1-yl)propyl naphthalene-1-carboxylate
SMILESCN1CCN(CCCOC(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C19H24N2O2/c1-20-11-13-21(14-12-20)10-5-15-23-19(22)18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9H,5,10-15H2,1H3
InChIKeyWIHUWBXGYFTMSY-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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Related Compounds

1-Methylpiperidin-4-YL 2-methylbenzoate hydrochloride
CID 12437873
1-(4-Methylpiperazin-1-YL)propan-2-YL 2-methylbenzoate hydrochloride
CID 16189293
1-(4-Methylpiperazin-1-YL)propan-2-YL 3-methylbenzoate hydrochloride
CID 16192923
5,5'-(Piperazine-1,4-diyldiethane-2,1-diyl)bis(4-methyl-2-benzofuran-1(3H)-one)
CID 56970630
5-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 56970632
[2-[[2-[4-[(6-Methoxycarbonyl-2-naphthyl)methoxycarbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-oxo-ethyl]-dimethyl-sulfonium bromide (1d)
CID 73775242
Propionic acid 1-(4-oxo-4-phenyl-butyl)-4-phenyl-piperidin-4-yl ester
CID 424716
3-[2-[3-(Anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate
CID 11592513
Bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate;hydrochloride
CID 23620083
1'-(2-naphthalen-1-ylethyl)spiro[4H-isochromene-3,4'-piperidine]-1-one
CID 44330880
3-((3R,4R)-3,4-Dimethyl-1-phenethyl-piperidin-4-yl)-benzoic acid methyl ester
CID 44358751
5-(biphenyl-3-yl)-3-morpholino-1H-isochromen-1-one
CID 46891361

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propyl naphthalene-1-carboxylate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl naphthalene-1-carboxylate (CID 171352447) is 3-(4-methylpiperazin-1-yl)propyl naphthalene-1-carboxylate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl naphthalene-1-carboxylate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl naphthalene-1-carboxylate is CN1CCN(CCCOC(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl naphthalene-1-carboxylate?
The InChIKey is WIHUWBXGYFTMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-20-11-13-21(14-12-20)10-5-15-23-19(22)18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9H,5,10-15H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)propyl naphthalene-1-carboxylate?
3-(4-methylpiperazin-1-yl)propyl naphthalene-1-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-1-carboxylate is sourced from PubChem (CID 171352447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).