4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide

C21H27Cl2N5O2 — CID 39539485

IUPAC4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H27Cl2N5O2/c22-17-5-6-19(18(23)16-17)30-15-1-4-20(29)24-9-3-10-27-11-13-28(14-12-27)21-25-7-2-8-26-21/h2,5-8,16H,1,3-4,9-15H2,(H,24,29)
InChIKeyCMKFBMVDLZMRRC-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.27
Rot. Bonds10

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

4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide (PubChem CID 39539485) has the molecular formula C21H27Cl2N5O2 and a molecular weight of 452.39 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
PubChem CID39539485
Molecular FormulaC21H27Cl2N5O2
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Name4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H27Cl2N5O2/c22-17-5-6-19(18(23)16-17)30-15-1-4-20(29)24-9-3-10-27-11-13-28(14-12-27)21-25-7-2-8-26-21/h2,5-8,16H,1,3-4,9-15H2,(H,24,29)
InChIKeyCMKFBMVDLZMRRC-UHFFFAOYSA-N
XLogP3.27
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorophenoxy)-N-(2-morpholin-4-ylethyl)butanamide
CID 4156120
2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 31413725
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55697068
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
CID 119901328
4-(2,4-dichlorophenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
CID 2842888
5-chloro-2-hydroxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 30830336
4-(2,4-dichlorophenoxy)-N-(3-methoxypropyl)butanamide
CID 2227549
4-(2,4-dichlorophenoxy)-N-(3-methylsulfonylpropyl)butanamide
CID 60550353
4-(2,4-dichlorophenoxy)-N-(4-phenylbutyl)butanamide
CID 2841932
3-cyclopentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 39539501
(2R)-1-(2,4-dichlorophenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 31061722

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide (CID 39539485) is 4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide is O=C(CCCOc1ccc(Cl)cc1Cl)NCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide?
The InChIKey is CMKFBMVDLZMRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N5O2/c22-17-5-6-19(18(23)16-17)30-15-1-4-20(29)24-9-3-10-27-11-13-28(14-12-27)21-25-7-2-8-26-21/h2,5-8,16H,1,3-4,9-15H2,(H,24,29).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide has a molecular weight of 452.39 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide is sourced from PubChem (CID 39539485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).