2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide

C22H28ClN5O2 — CID 111357464

IUPAC2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28ClN5O2/c1-2-24-22(25-15-21(30)26-19-6-8-20(29)9-7-19)28-12-10-27(11-13-28)16-17-4-3-5-18(23)14-17/h3-9,14,29H,2,10-13,15-16H2,1H3,(H,24,25)(H,26,30)
InChIKeyMXJBFCKBDHNKKV-UHFFFAOYSA-N
MW429.95 g/mol
LogP2.77
Rot. Bonds6

About 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide

2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide (PubChem CID 111357464) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
PubChem CID111357464
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28ClN5O2/c1-2-24-22(25-15-21(30)26-19-6-8-20(29)9-7-19)28-12-10-27(11-13-28)16-17-4-3-5-18(23)14-17/h3-9,14,29H,2,10-13,15-16H2,1H3,(H,24,25)(H,26,30)
InChIKeyMXJBFCKBDHNKKV-UHFFFAOYSA-N
XLogP2.77
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111357447
2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 110961223
2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111421421
2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 110960292
2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111148586
N-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293524
2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 110962985
2-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111165300
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111516914
N-(4-bromophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 17377817
4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111357434

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide (CID 111357464) is 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide is CCN/C(=N\CC(=O)Nc1ccc(O)cc1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide?
The InChIKey is MXJBFCKBDHNKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-2-24-22(25-15-21(30)26-19-6-8-20(29)9-7-19)28-12-10-27(11-13-28)16-17-4-3-5-18(23)14-17/h3-9,14,29H,2,10-13,15-16H2,1H3,(H,24,25)(H,26,30).
What are the key properties of 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide?
2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 429.95 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 111357464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).