1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-methylpiperazine

C26H26ClN3O — CID 59835853

IUPAC1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-methylpiperazine
SMILESCN1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIInChI=1S/C26H26ClN3O/c1-29-14-16-30(17-15-29)18-19-31-26-12-3-21(4-13-26)2-10-25-11-7-23(20-28-25)22-5-8-24(27)9-6-22/h3-9,11-13,20H,14-19H2,1H3
InChIKeyZYBGQXVZZISJNT-UHFFFAOYSA-N
MW431.97 g/mol
LogP4.43
Rot. Bonds5

About 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-methylpiperazine

1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-methylpiperazine (PubChem CID 59835853) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-methylpiperazine
PubChem CID59835853
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-methylpiperazine
SMILESCN1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIInChI=1S/C26H26ClN3O/c1-29-14-16-30(17-15-29)18-19-31-26-12-3-21(4-13-26)2-10-25-11-7-23(20-28-25)22-5-8-24(27)9-6-22/h3-9,11-13,20H,14-19H2,1H3
InChIKeyZYBGQXVZZISJNT-UHFFFAOYSA-N
XLogP4.43
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-5-(3-pyridin-2-ylethynyl-cyclohex-2-enyloxy)-pyridine
CID 44403653
1-[2-[2-[4-(4-Chlorophenyl)phenoxy]ethyl-methyl-amino]ethyl]-3-(4-pyridyl)imidazolidin-2-one
CID 5278465
1-(4-{4-[2-(4-{13-Chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidin-1-yl)ethoxy]phenyl}but-3-yn-1-yl)-1-hydroxyurea
CID 9872445
5-(4-Chloro-phenyl)-2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenylethynyl]-pyridine
CID 9978490
5-(4-Chloro-phenyl)-2-[2-(2-pyrrolidin-1-yl-ethoxy)-pyridin-5-yl-ethynyl]-pyridine
CID 10024145
5-(4-Methoxyphenyl)-2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
CID 10386162
3-[5-(4-Chloro-phenyl)-pyridin-2-ylethynyl]-6-(2-pyrrolidin-1-yl-ethoxy)-pyridazine
CID 10386529
5-(4-Chloro-phenyl)-2-[3-chloro-4-(2-pyrrolidin-1-yl-ethoxy)-phenylethynyl]-pyridine
CID 10388351
5-(4-Chloro-phenyl)-2-[2-chloro-4-(2-pyrrolidin-1-yl-ethoxy)-phenylethynyl]-pyridine
CID 10388352
Phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
CID 10670356
1-[2-[4-[2-[5-(4-Chlorophenyl)pyridin-2-yl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol
CID 11504274
1-(4-{4-[3-(4-{13-Chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidin-1-yl)propoxy]phenyl}but-3-yn-1-yl)-1-hydroxyurea
CID 12992627

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-methylpiperazine (CID 59835853) is 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-methylpiperazine is CN1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1.
What is the InChIKey of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-methylpiperazine?
The InChIKey is ZYBGQXVZZISJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O/c1-29-14-16-30(17-15-29)18-19-31-26-12-3-21(4-13-26)2-10-25-11-7-23(20-28-25)22-5-8-24(27)9-6-22/h3-9,11-13,20H,14-19H2,1H3.
What are the key properties of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-methylpiperazine?
1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-methylpiperazine has a molecular weight of 431.97 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-methylpiperazine is sourced from PubChem (CID 59835853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).