2-(4-benzylpiperazin-1-yl)-N-[(3-bromo-4-methoxyphenyl)methylideneamino]acetamide

C21H25BrN4O2 — CID 1409848

IUPAC2-(4-benzylpiperazin-1-yl)-N-[(3-bromo-4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(C=NNC(=O)CN2CCN(Cc3ccccc3)CC2)cc1Br
InChIInChI=1S/C21H25BrN4O2/c1-28-20-8-7-18(13-19(20)22)14-23-24-21(27)16-26-11-9-25(10-12-26)15-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15-16H2,1H3,(H,24,27)
InChIKeyQCLGUCXHTZJQFZ-UHFFFAOYSA-N
MW445.36 g/mol
LogP2.73
Rot. Bonds7

About 2-(4-benzylpiperazin-1-yl)-N-[(3-bromo-4-methoxyphenyl)methylideneamino]acetamide

2-(4-benzylpiperazin-1-yl)-N-[(3-bromo-4-methoxyphenyl)methylideneamino]acetamide (PubChem CID 1409848) has the molecular formula C21H25BrN4O2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[(3-bromo-4-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[(3-bromo-4-methoxyphenyl)methylideneamino]acetamide
PubChem CID1409848
Molecular FormulaC21H25BrN4O2
Molecular Weight445.36 g/mol
Exact Mass444.12
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[(3-bromo-4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(C=NNC(=O)CN2CCN(Cc3ccccc3)CC2)cc1Br
InChIInChI=1S/C21H25BrN4O2/c1-28-20-8-7-18(13-19(20)22)14-23-24-21(27)16-26-11-9-25(10-12-26)15-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15-16H2,1H3,(H,24,27)
InChIKeyQCLGUCXHTZJQFZ-UHFFFAOYSA-N
XLogP2.73
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Benzyl-1-piperazinyl)N'-(3-(2-methoxyphenyl)-2-propenylidene)acetohydrazide
CID 9633594
2-(4-Benzyl-1-piperazinyl)-N'-(3-bromo-4-methoxybenzylidene)acetohydrazide
CID 6867210
2-(4-Benzyl-1-piperazinyl)-N'-(4-ethoxybenzylidene)acetohydrazide
CID 9638193
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-piperidin-1-ylacetamide
CID 6871725
4-benzyl-N-(5-bromo-2-methoxybenzylidene)piperazin-1-amine
CID 5342864
N-(3-Bromo-4-methoxybenzylidene)-4-(4-methylbenzyl)-1-piperazinamine
CID 5347832
2-(4-Benzyl-1-piperazinyl)-N'-(5-bromo-2-methoxybenzylidene)acetohydrazide
CID 6867746
2-(4-benzylpiperazin-1-yl)-N'-[(E)-(4-methoxyphenyl)methylidene]acetohydrazide
CID 6884840
2-(4-benzyl-1-piperazinyl)-N'-[(E)-(3,4-dimethoxyphenyl)methylidene]acetohydrazide
CID 9625548
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 25117642
2-(4-Benzyl-1-piperazinyl)-N'-(1-(4-methoxyphenyl)ethylidene)acetohydrazide
CID 5900531
3-Bromo-N-(2-(2-(4-methoxybenzylidene)hydrazino)-2-oxoethyl)benzamide
CID 9681873

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(3-bromo-4-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(3-bromo-4-methoxyphenyl)methylideneamino]acetamide (CID 1409848) is 2-(4-benzylpiperazin-1-yl)-N-[(3-bromo-4-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[(3-bromo-4-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[(3-bromo-4-methoxyphenyl)methylideneamino]acetamide is COc1ccc(C=NNC(=O)CN2CCN(Cc3ccccc3)CC2)cc1Br.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[(3-bromo-4-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is QCLGUCXHTZJQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O2/c1-28-20-8-7-18(13-19(20)22)14-23-24-21(27)16-26-11-9-25(10-12-26)15-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15-16H2,1H3,(H,24,27).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[(3-bromo-4-methoxyphenyl)methylideneamino]acetamide?
2-(4-benzylpiperazin-1-yl)-N-[(3-bromo-4-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 445.36 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[(3-bromo-4-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1409848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).