N-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide

C42H77N3O3 — CID 134231544

IUPACN-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)c1cccc(N2CCNCC2)c1)OCCCCCCCCCCCCCC
InChIInChI=1S/C42H77N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-34-47-38-41(48-35-26-24-22-20-18-16-14-12-10-8-6-4-2)37-44-42(46)39-28-27-29-40(36-39)45-32-30-43-31-33-45/h27-29,36,41,43H,3-26,30-35,37-38H2,1-2H3,(H,44,46)
InChIKeyVEQPBDRIYPOROE-UHFFFAOYSA-N
MW672.10 g/mol
LogP10.63
Rot. Bonds33

About N-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide

N-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide (PubChem CID 134231544) has the molecular formula C42H77N3O3 and a molecular weight of 672.10 g/mol. Its IUPAC name is N-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide
PubChem CID134231544
Molecular FormulaC42H77N3O3
Molecular Weight672.10 g/mol
Exact Mass671.60
IUPAC NameN-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)c1cccc(N2CCNCC2)c1)OCCCCCCCCCCCCCC
InChIInChI=1S/C42H77N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-34-47-38-41(48-35-26-24-22-20-18-16-14-12-10-8-6-4-2)37-44-42(46)39-28-27-29-40(36-39)45-32-30-43-31-33-45/h27-29,36,41,43H,3-26,30-35,37-38H2,1-2H3,(H,44,46)
InChIKeyVEQPBDRIYPOROE-UHFFFAOYSA-N
XLogP10.63
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.10
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide
CID 134231499
propyl 3-piperazin-1-ylbenzoate
CID 175170803
N-cyclohexyl-3-piperazin-1-ylbenzamide
CID 28748940
N,N-dimethyl-3-piperazin-1-ylbenzamide;dihydrochloride
CID 138393542
3-(2,5-dioxopyrrolidin-1-yl)-N-octylbenzamide
CID 125135751
N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide
CID 10700160
1-(3-piperazin-1-ylphenyl)propan-2-one
CID 123427717
1-[4-[4-(3-hexoxyphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729325
2,3-didodecoxy-N-methylpropan-1-amine
CID 170032981
(3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate
CID 71541070
butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
CID 158696483
1-(4-hexoxy-3-methylphenyl)piperazine
CID 63214255

Frequently Asked Questions

What is the IUPAC name of N-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide?
The IUPAC name of N-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide (CID 134231544) is N-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide?
The canonical SMILES for N-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide is CCCCCCCCCCCCCCOCC(CNC(=O)c1cccc(N2CCNCC2)c1)OCCCCCCCCCCCCCC.
What is the InChIKey of N-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide?
The InChIKey is VEQPBDRIYPOROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H77N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-34-47-38-41(48-35-26-24-22-20-18-16-14-12-10-8-6-4-2)37-44-42(46)39-28-27-29-40(36-39)45-32-30-43-31-33-45/h27-29,36,41,43H,3-26,30-35,37-38H2,1-2H3,(H,44,46).
What are the key properties of N-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide?
N-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide has a molecular weight of 672.10 g/mol, XLogP of 10.63, 33 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide is sourced from PubChem (CID 134231544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).