tert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate

C23H31N3O4 — CID 89098000

IUPACtert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate
SMILESCON(C)C(=O)C(c1ccc2ccccc2c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31N3O4/c1-23(2,3)30-22(28)26-14-12-25(13-15-26)20(21(27)24(4)29-5)19-11-10-17-8-6-7-9-18(17)16-19/h6-11,16,20H,12-15H2,1-5H3
InChIKeyAJHIYVCWVHRJGR-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 89098000) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate
PubChem CID89098000
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nametert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate
SMILESCON(C)C(=O)C(c1ccc2ccccc2c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31N3O4/c1-23(2,3)30-22(28)26-14-12-25(13-15-26)20(21(27)24(4)29-5)19-11-10-17-8-6-7-9-18(17)16-19/h6-11,16,20H,12-15H2,1-5H3
InChIKeyAJHIYVCWVHRJGR-UHFFFAOYSA-N
XLogP3.45
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-naphthalen-2-ylacetic acid
CID 2762256
2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70916227
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate
CID 142414052
tert-butyl 4-(2-naphthalen-2-ylacetyl)piperazine-1-carboxylate
CID 140993282
tert-butyl 4-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)piperazine-1-carboxylate
CID 60587742
methyl 2-naphthalen-2-yl-2-pyrrolidin-1-ylacetate
CID 116860560
tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
tert-butyl 4-[2-hydroxy-3-(naphthalen-2-ylamino)propyl]piperazine-1-carboxylate
CID 57185615
tert-butyl 4-[6-(1-naphthalen-2-ylethylamino)-2,4-dioxo-1H-pyrimidin-3-yl]piperidine-1-carboxylate
CID 178165252
tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
CID 143935572
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate (CID 89098000) is tert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate is CON(C)C(=O)C(c1ccc2ccccc2c1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is AJHIYVCWVHRJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-23(2,3)30-22(28)26-14-12-25(13-15-26)20(21(27)24(4)29-5)19-11-10-17-8-6-7-9-18(17)16-19/h6-11,16,20H,12-15H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 89098000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).