N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide

C22H27FN4O2 — CID 108948472

IUPACN-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide
SMILESCN1CCN(c2ccc(NC(=O)CC(=O)NCCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C22H27FN4O2/c1-26-12-14-27(15-13-26)20-8-6-19(7-9-20)25-22(29)16-21(28)24-11-10-17-2-4-18(23)5-3-17/h2-9H,10-16H2,1H3,(H,24,28)(H,25,29)
InChIKeyUZBMMRUKBCRSCH-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.27
Rot. Bonds7

About N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide

N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide (PubChem CID 108948472) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide
PubChem CID108948472
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide
SMILESCN1CCN(c2ccc(NC(=O)CC(=O)NCCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C22H27FN4O2/c1-26-12-14-27(15-13-26)20-8-6-19(7-9-20)25-22(29)16-21(28)24-11-10-17-2-4-18(23)5-3-17/h2-9H,10-16H2,1H3,(H,24,28)(H,25,29)
InChIKeyUZBMMRUKBCRSCH-UHFFFAOYSA-N
XLogP2.27
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108902143
N-[2-(4-fluorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 109024942
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
N-[2-(4-fluorophenyl)ethyl]-N'-(4-methoxyphenyl)propanediamide
CID 108948446
N'-(3,4-dimethylphenyl)-N-[2-(4-fluorophenyl)ethyl]propanediamide
CID 108948414
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110409810
N'-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide
CID 108954773
3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide
CID 110615443
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)butanamide
CID 110406316
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxo-N-(2-phenylethyl)propanamide
CID 108947922
2-(4-fluorophenyl)-N-[4-(4-phenylpiperazin-1-yl)phenyl]acetamide
CID 112983945

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide (CID 108948472) is N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide is CN1CCN(c2ccc(NC(=O)CC(=O)NCCc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide?
The InChIKey is UZBMMRUKBCRSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-26-12-14-27(15-13-26)20-8-6-19(7-9-20)25-22(29)16-21(28)24-11-10-17-2-4-18(23)5-3-17/h2-9H,10-16H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide?
N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide has a molecular weight of 398.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide is sourced from PubChem (CID 108948472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).