2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide

C16H24ClN5O2 — CID 111037054

IUPAC2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C/N=C(\N)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H24ClN5O2/c1-24-11-6-19-15(23)12-20-16(18)22-9-7-21(8-10-22)14-4-2-13(17)3-5-14/h2-5H,6-12H2,1H3,(H2,18,20)(H,19,23)
InChIKeyQYQKSJMWZOBLSF-UHFFFAOYSA-N
MW353.85 g/mol
LogP0.54
Rot. Bonds6

About 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide

2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide (PubChem CID 111037054) has the molecular formula C16H24ClN5O2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide
PubChem CID111037054
Molecular FormulaC16H24ClN5O2
Molecular Weight353.85 g/mol
Exact Mass353.16
IUPAC Name2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C/N=C(\N)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H24ClN5O2/c1-24-11-6-19-15(23)12-20-16(18)22-9-7-21(8-10-22)14-4-2-13(17)3-5-14/h2-5H,6-12H2,1H3,(H2,18,20)(H,19,23)
InChIKeyQYQKSJMWZOBLSF-UHFFFAOYSA-N
XLogP0.54
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide
CID 111032106
4-(4-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 47442442
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 46056186
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111083944
2-[[amino(morpholin-4-yl)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111036986
4-(4-chlorophenyl)-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]piperazine-1-carboximidamide
CID 111092906
N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111030905
2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111186907
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111090882
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)propanamide
CID 83284147
N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 111075700
4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide (CID 111037054) is 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C/N=C(\N)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide?
The InChIKey is QYQKSJMWZOBLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN5O2/c1-24-11-6-19-15(23)12-20-16(18)22-9-7-21(8-10-22)14-4-2-13(17)3-5-14/h2-5H,6-12H2,1H3,(H2,18,20)(H,19,23).
What are the key properties of 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide?
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide has a molecular weight of 353.85 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 111037054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).