4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide

C29H31N5O3 — CID 169272612

IUPAC4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N2CCN(C(=O)c3cncc(C#Cc4cncc(OCC)c4)c3)CC2)cc1
InChIInChI=1S/C29H31N5O3/c1-3-11-32-28(35)24-7-9-26(10-8-24)33-12-14-34(15-13-33)29(36)25-16-22(18-30-20-25)5-6-23-17-27(37-4-2)21-31-19-23/h7-10,16-21H,3-4,11-15H2,1-2H3,(H,32,35)
InChIKeyWLVHFHIEGVGTPE-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.38
Rot. Bonds7

About 4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide

4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide (PubChem CID 169272612) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide
PubChem CID169272612
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N2CCN(C(=O)c3cncc(C#Cc4cncc(OCC)c4)c3)CC2)cc1
InChIInChI=1S/C29H31N5O3/c1-3-11-32-28(35)24-7-9-26(10-8-24)33-12-14-34(15-13-33)29(36)25-16-22(18-30-20-25)5-6-23-17-27(37-4-2)21-31-19-23/h7-10,16-21H,3-4,11-15H2,1-2H3,(H,32,35)
InChIKeyWLVHFHIEGVGTPE-UHFFFAOYSA-N
XLogP3.38
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169272742
4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 169271114
N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
CID 169273209
4-[4-[4-(5-ethoxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-propylbenzamide
CID 169271309
4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169271817
6-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271086
4-[4-[3-tert-butyl-5-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169271030
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109103429
(4-ethoxyphenyl)-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]methanone
CID 136558450
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-pentylpyridine-3-carboxamide
CID 109106571
(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077431
4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169271315

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide?
The IUPAC name of 4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide (CID 169272612) is 4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide.
What is the SMILES notation for 4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide?
The canonical SMILES for 4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide is CCCNC(=O)c1ccc(N2CCN(C(=O)c3cncc(C#Cc4cncc(OCC)c4)c3)CC2)cc1.
What is the InChIKey of 4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide?
The InChIKey is WLVHFHIEGVGTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-3-11-32-28(35)24-7-9-26(10-8-24)33-12-14-34(15-13-33)29(36)25-16-22(18-30-20-25)5-6-23-17-27(37-4-2)21-31-19-23/h7-10,16-21H,3-4,11-15H2,1-2H3,(H,32,35).
What are the key properties of 4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide?
4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide has a molecular weight of 497.60 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide is sourced from PubChem (CID 169272612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).