N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide

C24H28N6O — CID 55699535

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide
SMILESO=C(CCNc1ncccn1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N6O/c31-23(11-14-27-24-25-12-4-13-26-24)28-21-7-9-22(10-8-21)30-17-15-29(16-18-30)19-20-5-2-1-3-6-20/h1-10,12-13H,11,14-19H2,(H,28,31)(H,25,26,27)
InChIKeyWOJTYFKTVMDVRE-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.24
Rot. Bonds8

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide (PubChem CID 55699535) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide
PubChem CID55699535
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide
SMILESO=C(CCNc1ncccn1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N6O/c31-23(11-14-27-24-25-12-4-13-26-24)28-21-7-9-22(10-8-21)30-17-15-29(16-18-30)19-20-5-2-1-3-6-20/h1-10,12-13H,11,14-19H2,(H,28,31)(H,25,26,27)
InChIKeyWOJTYFKTVMDVRE-UHFFFAOYSA-N
XLogP3.24
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(4-benzylpiperazin-1-yl)anilino]-4-oxobutyl]cyclopropanecarboxamide
CID 55649863
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 42315767
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46425538
N-phenyl-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109033848
N-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-4-tert-butylbenzamide
CID 46669454
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 2945842
N-phenyl-3-(4-piperidin-1-ylanilino)propanamide
CID 109033849
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide
CID 71700471
2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 26579098
2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55462140
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate
CID 18289327
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17319465

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide (CID 55699535) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide is O=C(CCNc1ncccn1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide?
The InChIKey is WOJTYFKTVMDVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c31-23(11-14-27-24-25-12-4-13-26-24)28-21-7-9-22(10-8-21)30-17-15-29(16-18-30)19-20-5-2-1-3-6-20/h1-10,12-13H,11,14-19H2,(H,28,31)(H,25,26,27).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide has a molecular weight of 416.53 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide is sourced from PubChem (CID 55699535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).