2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide

C20H22Br2N4O2 — CID 135487283

IUPAC2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C20H22Br2N4O2/c21-17-10-16(20(28)18(22)11-17)12-23-24-19(27)14-26-8-6-25(7-9-26)13-15-4-2-1-3-5-15/h1-5,10-12,28H,6-9,13-14H2,(H,24,27)/b23-12+
InChIKeyJPEVWNIDCQJWEN-FSJBWODESA-N
MW510.23 g/mol
LogP3.19
Rot. Bonds6

About 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide

2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135487283) has the molecular formula C20H22Br2N4O2 and a molecular weight of 510.23 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135487283
Molecular FormulaC20H22Br2N4O2
Molecular Weight510.23 g/mol
Exact Mass508.01
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C20H22Br2N4O2/c21-17-10-16(20(28)18(22)11-17)12-23-24-19(27)14-26-8-6-25(7-9-26)13-15-4-2-1-3-5-15/h1-5,10-12,28H,6-9,13-14H2,(H,24,27)/b23-12+
InChIKeyJPEVWNIDCQJWEN-FSJBWODESA-N
XLogP3.19
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.23
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 4194435
2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6865035
N-[(2-aminophenyl)methylideneamino]-2-(4-benzylpiperazin-1-yl)acetamide
CID 123995368
2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide
CID 137072839
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6885338
N-[(2-bromophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 1386479
N-[(E)-(2-bromophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 6865451
2-(4-benzylpiperazin-1-yl)-N-[(Z)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 137013199
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6866404
2-(4-benzylpiperazin-1-yl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6146827
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide
CID 138741424
2-[2-[[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1185540

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 135487283) is 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is JPEVWNIDCQJWEN-FSJBWODESA-N. The full InChI is InChI=1S/C20H22Br2N4O2/c21-17-10-16(20(28)18(22)11-17)12-23-24-19(27)14-26-8-6-25(7-9-26)13-15-4-2-1-3-5-15/h1-5,10-12,28H,6-9,13-14H2,(H,24,27)/b23-12+.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 510.23 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135487283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).