(2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide

C25H33N3O — CID 110302969

IUPAC(2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide
SMILESCC/C(=C\c1ccccc1)C(=O)NCC(c1ccc(C)cc1)N1CCN(C)CC1
InChIInChI=1S/C25H33N3O/c1-4-22(18-21-8-6-5-7-9-21)25(29)26-19-24(23-12-10-20(2)11-13-23)28-16-14-27(3)15-17-28/h5-13,18,24H,4,14-17,19H2,1-3H3,(H,26,29)/b22-18+
InChIKeyHZBIWVGCNKHTSQ-RELWKKBWSA-N
MW391.56 g/mol
LogP3.89
Rot. Bonds7

About (2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide

(2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide (PubChem CID 110302969) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is (2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide
PubChem CID110302969
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name(2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide
SMILESCC/C(=C\c1ccccc1)C(=O)NCC(c1ccc(C)cc1)N1CCN(C)CC1
InChIInChI=1S/C25H33N3O/c1-4-22(18-21-8-6-5-7-9-21)25(29)26-19-24(23-12-10-20(2)11-13-23)28-16-14-27(3)15-17-28/h5-13,18,24H,4,14-17,19H2,1-3H3,(H,26,29)/b22-18+
InChIKeyHZBIWVGCNKHTSQ-RELWKKBWSA-N
XLogP3.89
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 110302966
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 7384639
N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]pentanamide
CID 112503144
2,2-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 7384743
N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-ylpentanamide
CID 110302964
N'-(4-acetamidophenyl)-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578378
N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclopentanecarboxamide
CID 7384699
N-[(4-fluorophenyl)methyl]-N'-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578340
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 30632006
2-(2-methoxyphenoxy)-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 112504392
N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 7384997
methyl 4-[[2-[[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate
CID 16813627

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide?
The IUPAC name of (2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide (CID 110302969) is (2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide.
What is the SMILES notation for (2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide?
The canonical SMILES for (2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide is CC/C(=C\c1ccccc1)C(=O)NCC(c1ccc(C)cc1)N1CCN(C)CC1.
What is the InChIKey of (2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide?
The InChIKey is HZBIWVGCNKHTSQ-RELWKKBWSA-N. The full InChI is InChI=1S/C25H33N3O/c1-4-22(18-21-8-6-5-7-9-21)25(29)26-19-24(23-12-10-20(2)11-13-23)28-16-14-27(3)15-17-28/h5-13,18,24H,4,14-17,19H2,1-3H3,(H,26,29)/b22-18+.
What are the key properties of (2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide?
(2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide has a molecular weight of 391.56 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide is sourced from PubChem (CID 110302969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).