N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

C25H31N5O2 — CID 55633973

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCn1nc(CC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H31N5O2/c1-28-25(32)22-11-6-5-10-21(22)23(27-28)18-24(31)26-12-7-13-29-14-16-30(17-15-29)19-20-8-3-2-4-9-20/h2-6,8-11H,7,12-19H2,1H3,(H,26,31)
InChIKeyUPNIQJOCUDLCSE-UHFFFAOYSA-N
MW433.56 g/mol
LogP1.80
Rot. Bonds8

About N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (PubChem CID 55633973) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
PubChem CID55633973
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCn1nc(CC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H31N5O2/c1-28-25(32)22-11-6-5-10-21(22)23(27-28)18-24(31)26-12-7-13-29-14-16-30(17-15-29)19-20-8-3-2-4-9-20/h2-6,8-11H,7,12-19H2,1H3,(H,26,31)
InChIKeyUPNIQJOCUDLCSE-UHFFFAOYSA-N
XLogP1.80
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 51.80
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

N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4-sulfamoylphenyl)acetamide
CID 56546473
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(methylamino)acetamide
CID 120703889
2-methyl-4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]phthalazin-1-one
CID 30758411
N-(2-cyclopentylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 32542356
2-(4-oxo-3H-phthalazin-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 46426761
2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9301808
4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 119902006
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 9051599
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 55949418
1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543615
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55634142
3-(4-benzylpiperazin-1-yl)-N-[3-(dimethylamino)propyl]propanamide
CID 109016894

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (CID 55633973) is N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is Cn1nc(CC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The InChIKey is UPNIQJOCUDLCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-28-25(32)22-11-6-5-10-21(22)23(27-28)18-24(31)26-12-7-13-29-14-16-30(17-15-29)19-20-8-3-2-4-9-20/h2-6,8-11H,7,12-19H2,1H3,(H,26,31).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide has a molecular weight of 433.56 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is sourced from PubChem (CID 55633973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).