tert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate

C41H59N5O4 — CID 126480581

IUPACtert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2cc(C(=O)N3CCC(CCN4CCCC4)CC3)ccc2C(=O)N2CCC(CCN3CCCC3)CC2)cc1
InChIInChI=1S/C41H59N5O4/c1-41(2,3)50-40(49)33-8-11-35(12-9-33)42-37-30-34(38(47)45-26-16-31(17-27-45)14-24-43-20-4-5-21-43)10-13-36(37)39(48)46-28-18-32(19-29-46)15-25-44-22-6-7-23-44/h8-13,30-32,42H,4-7,14-29H2,1-3H3
InChIKeyBZEGQUXXRLLPMG-UHFFFAOYSA-N
MW685.95 g/mol
LogP7.06
Rot. Bonds11

About tert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate

tert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate (PubChem CID 126480581) has the molecular formula C41H59N5O4 and a molecular weight of 685.95 g/mol. Its IUPAC name is tert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate
PubChem CID126480581
Molecular FormulaC41H59N5O4
Molecular Weight685.95 g/mol
Exact Mass685.46
IUPAC Nametert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2cc(C(=O)N3CCC(CCN4CCCC4)CC3)ccc2C(=O)N2CCC(CCN3CCCC3)CC2)cc1
InChIInChI=1S/C41H59N5O4/c1-41(2,3)50-40(49)33-8-11-35(12-9-33)42-37-30-34(38(47)45-26-16-31(17-27-45)14-24-43-20-4-5-21-43)10-13-36(37)39(48)46-28-18-32(19-29-46)15-25-44-22-6-7-23-44/h8-13,30-32,42H,4-7,14-29H2,1-3H3
InChIKeyBZEGQUXXRLLPMG-UHFFFAOYSA-N
XLogP7.06
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.95
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-({[1-(2,5-dimethylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}amino)benzoate
CID 2964388
Ethyl 4-{5-methyl-11-oxo-5H,5AH,6H,7H,8H,9H,11H-pyrido[2,1-B]quinazoline-3-amido}benzoate
CID 87054047
Ethyl 4-{5-ethyl-11-oxo-5H,5AH,6H,7H,8H,9H,11H-pyrido[2,1-B]quinazoline-3-amido}benzoate
CID 87054106
Methyl 4-[1-(1-acetyl-2,3-dihydro-1H-indol-5-YL)-5-oxopyrrolidine-3-amido]benzoate
CID 53155711
Ethyl 4-{4-ethyl-9-oxo-1H,2H,3H,3AH,4H,9H-pyrrolo[2,1-B]quinazoline-6-amido}benzoate
CID 91907380
Methyl 4-{4-ethyl-9-oxo-1H,2H,3H,3AH,4H,9H-pyrrolo[2,1-B]quinazoline-6-amido}benzoate
CID 91907421
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
Ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 2855922
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate?
The IUPAC name of tert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate (CID 126480581) is tert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate.
What is the SMILES notation for tert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate?
The canonical SMILES for tert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate is CC(C)(C)OC(=O)c1ccc(Nc2cc(C(=O)N3CCC(CCN4CCCC4)CC3)ccc2C(=O)N2CCC(CCN3CCCC3)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate?
The InChIKey is BZEGQUXXRLLPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59N5O4/c1-41(2,3)50-40(49)33-8-11-35(12-9-33)42-37-30-34(38(47)45-26-16-31(17-27-45)14-24-43-20-4-5-21-43)10-13-36(37)39(48)46-28-18-32(19-29-46)15-25-44-22-6-7-23-44/h8-13,30-32,42H,4-7,14-29H2,1-3H3.
What are the key properties of tert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate?
tert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate has a molecular weight of 685.95 g/mol, XLogP of 7.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]benzoate is sourced from PubChem (CID 126480581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).