N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide

C30H37N5O2 — CID 26624494

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
SMILESCc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1C
InChIInChI=1S/C30H37N5O2/c1-23-8-7-11-28(24(23)2)32-30(37)22-33(3)21-29(36)31-26-12-14-27(15-13-26)35-18-16-34(17-19-35)20-25-9-5-4-6-10-25/h4-15H,16-22H2,1-3H3,(H,31,36)(H,32,37)
InChIKeyCMSDHXNKIHAGPL-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.13
Rot. Bonds9

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide (PubChem CID 26624494) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
PubChem CID26624494
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
SMILESCc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1C
InChIInChI=1S/C30H37N5O2/c1-23-8-7-11-28(24(23)2)32-30(37)22-33(3)21-29(36)31-26-12-14-27(15-13-26)35-18-16-34(17-19-35)20-25-9-5-4-6-10-25/h4-15H,16-22H2,1-3H3,(H,31,36)(H,32,37)
InChIKeyCMSDHXNKIHAGPL-UHFFFAOYSA-N
XLogP4.13
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 26579098
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(2-fluorophenoxy)ethyl-methylamino]acetamide
CID 55432275
2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 8902404
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 42311026
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17319465
2-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(2,3-dimethylphenyl)acetamide
CID 172904902
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 9288005
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
2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 24681289
N-(3-chlorophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 9287939
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methyl-3-phenylbenzamide
CID 141188313

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide (CID 26624494) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide is Cc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1C.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide?
The InChIKey is CMSDHXNKIHAGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-23-8-7-11-28(24(23)2)32-30(37)22-33(3)21-29(36)31-26-12-14-27(15-13-26)35-18-16-34(17-19-35)20-25-9-5-4-6-10-25/h4-15H,16-22H2,1-3H3,(H,31,36)(H,32,37).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide has a molecular weight of 499.66 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide is sourced from PubChem (CID 26624494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).