4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid

C37H51N5O4 — CID 126480600

IUPAC4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(C(=O)N3CCC(CCN4CCCC4)CC3)ccc2C(=O)N2CCC(CCN3CCCC3)CC2)cc1
InChIInChI=1S/C37H51N5O4/c43-35(41-23-13-28(14-24-41)11-21-39-17-1-2-18-39)31-7-10-33(34(27-31)38-32-8-5-30(6-9-32)37(45)46)36(44)42-25-15-29(16-26-42)12-22-40-19-3-4-20-40/h5-10,27-29,38H,1-4,11-26H2,(H,45,46)
InChIKeyGDXONCIVEWDQRA-UHFFFAOYSA-N
MW629.85 g/mol
LogP5.80
Rot. Bonds11

About 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid

4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid (PubChem CID 126480600) has the molecular formula C37H51N5O4 and a molecular weight of 629.85 g/mol. Its IUPAC name is 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid.

Molecular Properties

Compound Name4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid
PubChem CID126480600
Molecular FormulaC37H51N5O4
Molecular Weight629.85 g/mol
Exact Mass629.39
IUPAC Name4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(C(=O)N3CCC(CCN4CCCC4)CC3)ccc2C(=O)N2CCC(CCN3CCCC3)CC2)cc1
InChIInChI=1S/C37H51N5O4/c43-35(41-23-13-28(14-24-41)11-21-39-17-1-2-18-39)31-7-10-33(34(27-31)38-32-8-5-30(6-9-32)37(45)46)36(44)42-25-15-29(16-26-42)12-22-40-19-3-4-20-40/h5-10,27-29,38H,1-4,11-26H2,(H,45,46)
InChIKeyGDXONCIVEWDQRA-UHFFFAOYSA-N
XLogP5.80
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid with MolForge

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Related Compounds

3-(Benzoylamino)-4-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]piperazino}benzoic acid
CID 46285352
2-Amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid
CID 177377852
Tert-butyl 4-((2,5-bis(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)phenyl)amino)benzoate
CID 126480583
4-((2,5-Bis(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)phenyl)amino)benzoic acid
CID 126480589
2-((2,5-Bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-4-(2-(pyrrolidin-1-yl)ethyl)benzoic acid
CID 126480577
Tert-butyl 2-((2,5-bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-4-(2-(pyrrolidin-1-yl)ethyl)benzoate
CID 126480578
4-((2,5-Bis(4-(2-(piperidin-1-yl)ethyl)piperazine-1-carbonyl)phenyl)amino)benzoic acid
CID 126480579
Tert-butyl 4-((2,5-bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)benzoate
CID 126480581
Tert-butyl 2-((2,5-bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-5-(2-(pyrrolidin-1-yl)ethyl)benzoate
CID 126480582
Tert-butyl 4-((2,5-bis(4-(2-(piperidin-1-yl)ethyl)piperazine-1-carbonyl)phenyl)amino)benzoate
CID 126480590
2-((2,5-Bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-5-(2-(pyrrolidin-1-yl)ethyl)benzoic acid
CID 126480592
3-Fluoro-4-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 120120824

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid?
The IUPAC name of 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid (CID 126480600) is 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid.
What is the SMILES notation for 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid?
The canonical SMILES for 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid is O=C(O)c1ccc(Nc2cc(C(=O)N3CCC(CCN4CCCC4)CC3)ccc2C(=O)N2CCC(CCN3CCCC3)CC2)cc1.
What is the InChIKey of 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid?
The InChIKey is GDXONCIVEWDQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O4/c43-35(41-23-13-28(14-24-41)11-21-39-17-1-2-18-39)31-7-10-33(34(27-31)38-32-8-5-30(6-9-32)37(45)46)36(44)42-25-15-29(16-26-42)12-22-40-19-3-4-20-40/h5-10,27-29,38H,1-4,11-26H2,(H,45,46).
What are the key properties of 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid?
4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid has a molecular weight of 629.85 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoic acid is sourced from PubChem (CID 126480600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).