ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate

C18H22N2O2 — CID 118952705

IUPACethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ccc(N)c3ccccc23)C1
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)13-6-5-11-20(12-13)17-10-9-16(19)14-7-3-4-8-15(14)17/h3-4,7-10,13H,2,5-6,11-12,19H2,1H3
InChIKeyRQKSOAGDOBYUCG-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.20
Rot. Bonds3

About ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate

ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate (PubChem CID 118952705) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate
PubChem CID118952705
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nameethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ccc(N)c3ccccc23)C1
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)13-6-5-11-20(12-13)17-10-9-16(19)14-7-3-4-8-15(14)17/h3-4,7-10,13H,2,5-6,11-12,19H2,1H3
InChIKeyRQKSOAGDOBYUCG-UHFFFAOYSA-N
XLogP3.20
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-1-(4-aminonaphthalen-1-yl)pyrrolidine-3-carboxylate
CID 118963928
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate
CID 82537647
ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
CID 60631772
ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate
CID 169214498
ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 59410086
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 56731130
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl 1-(4-acetylphenyl)piperidine-3-carboxylate
CID 43176930
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate (CID 118952705) is ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ccc(N)c3ccccc23)C1.
What is the InChIKey of ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate?
The InChIKey is RQKSOAGDOBYUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-22-18(21)13-6-5-11-20(12-13)17-10-9-16(19)14-7-3-4-8-15(14)17/h3-4,7-10,13H,2,5-6,11-12,19H2,1H3.
What are the key properties of ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate?
ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate is sourced from PubChem (CID 118952705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).