2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide

C29H35N5O2 — CID 26579098

IUPAC2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C29H35N5O2/c1-23-8-10-25(11-9-23)30-28(35)21-32(2)22-29(36)31-26-12-14-27(15-13-26)34-18-16-33(17-19-34)20-24-6-4-3-5-7-24/h3-15H,16-22H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyVGRWCJUVCWNVHM-UHFFFAOYSA-N
MW485.63 g/mol
LogP3.83
Rot. Bonds9

About 2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide

2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide (PubChem CID 26579098) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
PubChem CID26579098
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C29H35N5O2/c1-23-8-10-25(11-9-23)30-28(35)21-32(2)22-29(36)31-26-12-14-27(15-13-26)34-18-16-33(17-19-34)20-24-6-4-3-5-7-24/h3-15H,16-22H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyVGRWCJUVCWNVHM-UHFFFAOYSA-N
XLogP3.83
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.83
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

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 26624494
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(2-fluorophenoxy)ethyl-methylamino]acetamide
CID 55432275
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 42314937
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 42311026
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46537706
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46425538
2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55462140
N-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-4-tert-butylbenzamide
CID 46669454
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17319465
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
N-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661863
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide (CID 26579098) is 2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1.
What is the InChIKey of 2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide?
The InChIKey is VGRWCJUVCWNVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-23-8-10-25(11-9-23)30-28(35)21-32(2)22-29(36)31-26-12-14-27(15-13-26)34-18-16-33(17-19-34)20-24-6-4-3-5-7-24/h3-15H,16-22H2,1-2H3,(H,30,35)(H,31,36).
What are the key properties of 2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide?
2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide has a molecular weight of 485.63 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 26579098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).