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

C23H30N6O2 — CID 55941076

IUPAC2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H30N6O2/c1-18(2)21(31-20-8-4-3-7-19(20)17-24)22(30)25-11-6-12-28-13-15-29(16-14-28)23-26-9-5-10-27-23/h3-5,7-10,18,21H,6,11-16H2,1-2H3,(H,25,30)
InChIKeyAKAVQOKZVBGHKF-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.08
Rot. Bonds9

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

2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide (PubChem CID 55941076) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide.

Molecular Properties

Compound Name2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
PubChem CID55941076
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H30N6O2/c1-18(2)21(31-20-8-4-3-7-19(20)17-24)22(30)25-11-6-12-28-13-15-29(16-14-28)23-26-9-5-10-27-23/h3-5,7-10,18,21H,6,11-16H2,1-2H3,(H,25,30)
InChIKeyAKAVQOKZVBGHKF-UHFFFAOYSA-N
XLogP2.08
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.08
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)-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 46431848
2-(4-cyanophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 46577048
2-(2-cyanophenoxy)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide
CID 46431840
4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide
CID 55940470
4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539439
2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide
CID 71880999
3-(difluoromethoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539519
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide
CID 55940464
2-(2-cyanophenoxy)-3-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 87040479
3-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413337
2-(2-cyanophenoxy)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]propanamide
CID 46462316
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide?
The IUPAC name of 2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide (CID 55941076) is 2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide.
What is the SMILES notation for 2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide?
The canonical SMILES for 2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide is CC(C)C(Oc1ccccc1C#N)C(=O)NCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide?
The InChIKey is AKAVQOKZVBGHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-18(2)21(31-20-8-4-3-7-19(20)17-24)22(30)25-11-6-12-28-13-15-29(16-14-28)23-26-9-5-10-27-23/h3-5,7-10,18,21H,6,11-16H2,1-2H3,(H,25,30).
What are the key properties of 2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide?
2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide has a molecular weight of 422.53 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide is sourced from PubChem (CID 55941076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).