2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate

C31H45N2O4+ — CID 154676533

IUPAC2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+]2(CCC)CCCC2)cc1
InChIInChI=1S/C31H44N2O4/c1-3-5-6-7-8-13-24-36-29-15-10-9-14-28(29)30(34)32-27-18-16-26(17-19-27)31(35)37-25-23-33(20-4-2)21-11-12-22-33/h9-10,14-19H,3-8,11-13,20-25H2,1-2H3/p+1
InChIKeyJJUZSVCFIJSOIM-UHFFFAOYSA-O
MW509.71 g/mol
LogP6.86
Rot. Bonds16

About 2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate

2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate (PubChem CID 154676533) has the molecular formula C31H45N2O4+ and a molecular weight of 509.71 g/mol. Its IUPAC name is 2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate.

Molecular Properties

Compound Name2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate
PubChem CID154676533
Molecular FormulaC31H45N2O4+
Molecular Weight509.71 g/mol
Exact Mass509.34
IUPAC Name2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+]2(CCC)CCCC2)cc1
InChIInChI=1S/C31H44N2O4/c1-3-5-6-7-8-13-24-36-29-15-10-9-14-28(29)30(34)32-27-18-16-26(17-19-27)31(35)37-25-23-33(20-4-2)21-11-12-22-33/h9-10,14-19H,3-8,11-13,20-25H2,1-2H3/p+1
InChIKeyJJUZSVCFIJSOIM-UHFFFAOYSA-O
XLogP6.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.71
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate 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

2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide
CID 3039981
N-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide
CID 154676394
diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 154676358
diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol
CID 154676436
methyl 4-[(2-pentoxybenzoyl)amino]benzoate
CID 4946584
diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methane;bromide
CID 159004391
diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676452
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676643
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide
CID 154676619
2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642652
cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 154676476
2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate
CID 3544823

Frequently Asked Questions

What is the IUPAC name of 2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate?
The IUPAC name of 2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate (CID 154676533) is 2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate.
What is the SMILES notation for 2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate?
The canonical SMILES for 2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate is CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+]2(CCC)CCCC2)cc1.
What is the InChIKey of 2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate?
The InChIKey is JJUZSVCFIJSOIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H44N2O4/c1-3-5-6-7-8-13-24-36-29-15-10-9-14-28(29)30(34)32-27-18-16-26(17-19-27)31(35)37-25-23-33(20-4-2)21-11-12-22-33/h9-10,14-19H,3-8,11-13,20-25H2,1-2H3/p+1.
What are the key properties of 2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate?
2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate has a molecular weight of 509.71 g/mol, XLogP of 6.86, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate is sourced from PubChem (CID 154676533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).