2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate

C48H80N2O8 — CID 156874921

IUPAC2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate
SMILESCCCCCCCCCCCCC(O)CN(CCCC(=O)Oc1c(OC)cc(C(=O)OCCc2ccccn2)cc1OC)CC(O)CCCCCCCCCCCC
InChIInChI=1S/C48H80N2O8/c1-5-7-9-11-13-15-17-19-21-23-29-42(51)38-50(39-43(52)30-24-22-20-18-16-14-12-10-8-6-2)34-27-31-46(53)58-47-44(55-3)36-40(37-45(47)56-4)48(54)57-35-32-41-28-25-26-33-49-41/h25-26,28,33,36-37,42-43,51-52H,5-24,27,29-32,34-35,38-39H2,1-4H3
InChIKeyXTEBPBMFTLRHHP-UHFFFAOYSA-N
MW813.17 g/mol
LogP10.83
Rot. Bonds37

About 2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate

2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate (PubChem CID 156874921) has the molecular formula C48H80N2O8 and a molecular weight of 813.17 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate
PubChem CID156874921
Molecular FormulaC48H80N2O8
Molecular Weight813.17 g/mol
Exact Mass812.59
IUPAC Name2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate
SMILESCCCCCCCCCCCCC(O)CN(CCCC(=O)Oc1c(OC)cc(C(=O)OCCc2ccccn2)cc1OC)CC(O)CCCCCCCCCCCC
InChIInChI=1S/C48H80N2O8/c1-5-7-9-11-13-15-17-19-21-23-29-42(51)38-50(39-43(52)30-24-22-20-18-16-14-12-10-8-6-2)34-27-31-46(53)58-47-44(55-3)36-40(37-45(47)56-4)48(54)57-35-32-41-28-25-26-33-49-41/h25-26,28,33,36-37,42-43,51-52H,5-24,27,29-32,34-35,38-39H2,1-4H3
InChIKeyXTEBPBMFTLRHHP-UHFFFAOYSA-N
XLogP10.83
TPSA127.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.17
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pirozadil
CID 68711
Immunophilins ligand V-10367
CID 9873530
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-phenyl-1-(3-pyridin-3-yl-propyl)-butyl ester
CID 20725894
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 1-(3-phenyl-propyl)-4-pyridin-2-yl-butyl ester
CID 9960384
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-phenyl-1-(2-pyridin-3-yl-ethyl)-butyl ester
CID 20707827
[2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate
CID 2362683
3-Methoxy-4-(pyridin-4-ylmethoxy)benzoic acid
CID 16495727
Pyridin-3-yl 3,4-dimethoxybenzoate
CID 806488
3,4,5-Trimethoxy-N-pyridin-2-ylmethyl-N-(tetrahydro-furan-2-ylmethyl)-benzamide
CID 6603369
4-Pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide
CID 10370136
(1-Methylquinolin-1-ium-6-yl) 4-hexoxy-3,5-dimethoxybenzoate iodide
CID 10437574
(4-Pyridin-2-ylmethyl-piperazin-1-yl)-(3,4,5-trimethoxy-phenyl)-methanone
CID 24761106

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate?
The IUPAC name of 2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate (CID 156874921) is 2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate.
What is the SMILES notation for 2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate?
The canonical SMILES for 2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate is CCCCCCCCCCCCC(O)CN(CCCC(=O)Oc1c(OC)cc(C(=O)OCCc2ccccn2)cc1OC)CC(O)CCCCCCCCCCCC.
What is the InChIKey of 2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate?
The InChIKey is XTEBPBMFTLRHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H80N2O8/c1-5-7-9-11-13-15-17-19-21-23-29-42(51)38-50(39-43(52)30-24-22-20-18-16-14-12-10-8-6-2)34-27-31-46(53)58-47-44(55-3)36-40(37-45(47)56-4)48(54)57-35-32-41-28-25-26-33-49-41/h25-26,28,33,36-37,42-43,51-52H,5-24,27,29-32,34-35,38-39H2,1-4H3.
What are the key properties of 2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate?
2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate has a molecular weight of 813.17 g/mol, XLogP of 10.83, 37 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3,5-dimethoxybenzoate is sourced from PubChem (CID 156874921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).