2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide

C21H26N6O2 — CID 46577048

IUPAC2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
SMILESCC(Oc1ccc(C#N)cc1)C(=O)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H26N6O2/c1-17(29-19-6-4-18(16-22)5-7-19)20(28)23-10-3-11-26-12-14-27(15-13-26)21-24-8-2-9-25-21/h2,4-9,17H,3,10-15H2,1H3,(H,23,28)
InChIKeyWYIPHKCENURTEA-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.44
Rot. Bonds8

About 2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide

2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide (PubChem CID 46577048) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
PubChem CID46577048
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
SMILESCC(Oc1ccc(C#N)cc1)C(=O)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H26N6O2/c1-17(29-19-6-4-18(16-22)5-7-19)20(28)23-10-3-11-26-12-14-27(15-13-26)21-24-8-2-9-25-21/h2,4-9,17H,3,10-15H2,1H3,(H,23,28)
InChIKeyWYIPHKCENURTEA-UHFFFAOYSA-N
XLogP1.44
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
CID 55941076
2-(4-cyanophenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 43010252
(2R)-N-[3-(benzimidazol-1-yl)propyl]-2-(4-cyanophenoxy)propanamide
CID 40718916
2-(4-methylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39539907
1-[(4-cyanophenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 51122742
2-(4-fluorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540125
2-phenoxy-N-(3-piperazin-1-ylpropyl)propanamide
CID 119394204
2-(4-cyanophenoxy)-N-[4-(4-fluorophenoxy)butyl]propanamide
CID 51260411
2-(2-cyanophenoxy)-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 46431848
3-(difluoromethoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539519
N-(3-morpholin-4-ylpropyl)-2-(4-phenylphenoxy)propanamide
CID 55628607
3-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413337

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The IUPAC name of 2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide (CID 46577048) is 2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide.
What is the SMILES notation for 2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The canonical SMILES for 2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide is CC(Oc1ccc(C#N)cc1)C(=O)NCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The InChIKey is WYIPHKCENURTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-17(29-19-6-4-18(16-22)5-7-19)20(28)23-10-3-11-26-12-14-27(15-13-26)21-24-8-2-9-25-21/h2,4-9,17H,3,10-15H2,1H3,(H,23,28).
What are the key properties of 2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide has a molecular weight of 394.48 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 46577048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).