2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide

C25H28ClN5O2 — CID 31413725

IUPAC2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
SMILESO=C(COc1ccc(-c2ccccc2)cc1Cl)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H28ClN5O2/c26-22-18-21(20-6-2-1-3-7-20)8-9-23(22)33-19-24(32)27-12-5-13-30-14-16-31(17-15-30)25-28-10-4-11-29-25/h1-4,6-11,18H,5,12-17,19H2,(H,27,32)
InChIKeyMAPVMXMHFUFUDC-UHFFFAOYSA-N
MW465.99 g/mol
LogP3.50
Rot. Bonds9

About 2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide

2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide (PubChem CID 31413725) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
PubChem CID31413725
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
SMILESO=C(COc1ccc(-c2ccccc2)cc1Cl)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H28ClN5O2/c26-22-18-21(20-6-2-1-3-7-20)8-9-23(22)33-19-24(32)27-12-5-13-30-14-16-31(17-15-30)25-28-10-4-11-29-25/h1-4,6-11,18H,5,12-17,19H2,(H,27,32)
InChIKeyMAPVMXMHFUFUDC-UHFFFAOYSA-N
XLogP3.50
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 53.50
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-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
CID 39539485
2-(4-methylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39539907
2-(4-fluorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540125
2-(2-chloro-4-phenylphenoxy)-N-(cyclohexylmethyl)acetamide
CID 7653172
N-(3-phenylpropyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030501
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
CID 119901328
2-(4-bromo-2-chlorophenoxy)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119394421
2-(2-chloro-4-phenylphenoxy)-N-methylacetamide
CID 17466417
2-(methylamino)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide;hydrochloride
CID 120703590
1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55697068
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-ylpropanamide
CID 39540383
N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride
CID 23623040

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide (CID 31413725) is 2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide is O=C(COc1ccc(-c2ccccc2)cc1Cl)NCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide?
The InChIKey is MAPVMXMHFUFUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c26-22-18-21(20-6-2-1-3-7-20)8-9-23(22)33-19-24(32)27-12-5-13-30-14-16-31(17-15-30)25-28-10-4-11-29-25/h1-4,6-11,18H,5,12-17,19H2,(H,27,32).
What are the key properties of 2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide?
2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide has a molecular weight of 465.99 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 31413725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).