tert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate

C25H34N2O3 — CID 69420855

IUPACtert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate
SMILESC=C(OCCCC)c1ccc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2c1
InChIInChI=1S/C25H34N2O3/c1-6-7-17-29-19(2)21-12-11-20-9-8-10-23(22(20)18-21)26-13-15-27(16-14-26)24(28)30-25(3,4)5/h8-12,18H,2,6-7,13-17H2,1,3-5H3
InChIKeyPRDWQFTWRGMKNZ-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.68
Rot. Bonds6

About tert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate

tert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate (PubChem CID 69420855) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is tert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate
PubChem CID69420855
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Nametert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate
SMILESC=C(OCCCC)c1ccc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2c1
InChIInChI=1S/C25H34N2O3/c1-6-7-17-29-19(2)21-12-11-20-9-8-10-23(22(20)18-21)26-13-15-27(16-14-26)24(28)30-25(3,4)5/h8-12,18H,2,6-7,13-17H2,1,3-5H3
InChIKeyPRDWQFTWRGMKNZ-UHFFFAOYSA-N
XLogP5.68
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid
CID 21073366
tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 55741049
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-(2-hydroxynaphthalen-1-yl)piperazine-1-carboxylate
CID 69421037
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazine-1-carboxylate
CID 18009110
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperazine-1-carboxylate
CID 171572299
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate (CID 69420855) is tert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate is C=C(OCCCC)c1ccc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2c1.
What is the InChIKey of tert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate?
The InChIKey is PRDWQFTWRGMKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-6-7-17-29-19(2)21-12-11-20-9-8-10-23(22(20)18-21)26-13-15-27(16-14-26)24(28)30-25(3,4)5/h8-12,18H,2,6-7,13-17H2,1,3-5H3.
What are the key properties of tert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 69420855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).