4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid

C21H26N2O3 — CID 21073366

IUPAC4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid
SMILESC=C(OCCCC)c1ccc2cccc(N3CCN(C(=O)O)CC3)c2c1
InChIInChI=1S/C21H26N2O3/c1-3-4-14-26-16(2)18-9-8-17-6-5-7-20(19(17)15-18)22-10-12-23(13-11-22)21(24)25/h5-9,15H,2-4,10-14H2,1H3,(H,24,25)
InChIKeyIMNZBMIIUMPVGF-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.43
Rot. Bonds6

About 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid

4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid (PubChem CID 21073366) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid
PubChem CID21073366
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid
SMILESC=C(OCCCC)c1ccc2cccc(N3CCN(C(=O)O)CC3)c2c1
InChIInChI=1S/C21H26N2O3/c1-3-4-14-26-16(2)18-9-8-17-6-5-7-20(19(17)15-18)22-10-12-23(13-11-22)21(24)25/h5-9,15H,2-4,10-14H2,1H3,(H,24,25)
InChIKeyIMNZBMIIUMPVGF-UHFFFAOYSA-N
XLogP4.43
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

tert-butyl 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylate
CID 69420855
1-[3-(1-butoxyethenyl)phenyl]ethanone
CID 86025613
1-methyl-4-(7-nonoxynaphthalen-1-yl)piperazine
CID 67762808
4-[7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]naphthalen-1-yl]piperazine-1-carboxylic acid
CID 22115610
8-(4-methylpiperazin-1-yl)-N-phenylnaphthalene-2-carboxamide
CID 54247739
2-(4-chlorophenyl)ethyl 8-(4-methylpiperazin-1-yl)naphthalene-2-carboxylate
CID 67626676
5-(1-butoxyethenyl)-2,3-dihydroinden-1-one
CID 66586123
[8-(4-methylpiperazin-1-yl)naphthalen-2-yl] 4-chlorobenzoate
CID 18967509
1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid
CID 19044683
4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid
CID 67053278
butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate
CID 118164469
butyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 172745007

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid (CID 21073366) is 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid is C=C(OCCCC)c1ccc2cccc(N3CCN(C(=O)O)CC3)c2c1.
What is the InChIKey of 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid?
The InChIKey is IMNZBMIIUMPVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-4-14-26-16(2)18-9-8-17-6-5-7-20(19(17)15-18)22-10-12-23(13-11-22)21(24)25/h5-9,15H,2-4,10-14H2,1H3,(H,24,25).
What are the key properties of 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid?
4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-butoxyethenyl)naphthalen-1-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 21073366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).