1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone

C26H28N4O3 — CID 25361326

IUPAC1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCCOc1ccc(Nc2ncccc2C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1
InChIInChI=1S/C26H28N4O3/c1-3-33-23-12-8-21(9-13-23)28-25-24(5-4-14-27-25)26(32)30-17-15-29(16-18-30)22-10-6-20(7-11-22)19(2)31/h4-14H,3,15-18H2,1-2H3,(H,27,28)
InChIKeyMKHRUISKAYDNTH-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.39
Rot. Bonds7

About 1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 25361326) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
PubChem CID25361326
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCCOc1ccc(Nc2ncccc2C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1
InChIInChI=1S/C26H28N4O3/c1-3-33-23-12-8-21(9-13-23)28-25-24(5-4-14-27-25)26(32)30-17-15-29(16-18-30)22-10-6-20(7-11-22)19(2)31/h4-14H,3,15-18H2,1-2H3,(H,27,28)
InChIKeyMKHRUISKAYDNTH-UHFFFAOYSA-N
XLogP4.39
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxyanilino)-3-pyridinyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112799406
[2-(4-ethoxyanilino)-3-pyridinyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119543206
(3-anilinopyrrolidin-1-yl)-[2-(4-ethoxyanilino)-3-pyridinyl]methanone
CID 56533430
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17374928
[2-(4-ethoxyanilino)-3-pyridinyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112803698
2-(4-acetylanilino)pyridine-3-carboxylic acid
CID 14222049
2-(4-ethoxyanilino)-N-methylpyridine-3-carboxamide
CID 12812828
[2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55955807
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 8591755
[2-(3-fluoroanilino)-3-pyridinyl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone
CID 166362766
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159021
(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077431

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 25361326) is 1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone is CCOc1ccc(Nc2ncccc2C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is MKHRUISKAYDNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-3-33-23-12-8-21(9-13-23)28-25-24(5-4-14-27-25)26(32)30-17-15-29(16-18-30)22-10-6-20(7-11-22)19(2)31/h4-14H,3,15-18H2,1-2H3,(H,27,28).
What are the key properties of 1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 444.54 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 25361326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).