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

C19H31ClIN5O2 — CID 111357447

IUPAC2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCOC)N1CCN(Cc2cccc(Cl)c2)CC1.I
InChIInChI=1S/C19H30ClN5O2.HI/c1-3-21-19(23-14-18(26)22-7-12-27-2)25-10-8-24(9-11-25)15-16-5-4-6-17(20)13-16;/h4-6,13H,3,7-12,14-15H2,1-2H3,(H,21,23)(H,22,26);1H
InChIKeyIFZFDGHCNFZCQM-UHFFFAOYSA-N
MW523.85 g/mol
LogP1.80
Rot. Bonds8

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

2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111357447) has the molecular formula C19H31ClIN5O2 and a molecular weight of 523.85 g/mol. Its IUPAC name is 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
PubChem CID111357447
Molecular FormulaC19H31ClIN5O2
Molecular Weight523.85 g/mol
Exact Mass523.12
IUPAC Name2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCOC)N1CCN(Cc2cccc(Cl)c2)CC1.I
InChIInChI=1S/C19H30ClN5O2.HI/c1-3-21-19(23-14-18(26)22-7-12-27-2)25-10-8-24(9-11-25)15-16-5-4-6-17(20)13-16;/h4-6,13H,3,7-12,14-15H2,1-2H3,(H,21,23)(H,22,26);1H
InChIKeyIFZFDGHCNFZCQM-UHFFFAOYSA-N
XLogP1.80
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.85
LogP ≤ 51.80
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111363658
2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111186907
2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111357423
2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111361076
2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111357464
2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 110960292
4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111516914
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 110959630
2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111367152
4-(3-chlorophenyl)-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111186614
4-benzyl-N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110959650

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111357447) is 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)NCCOC)N1CCN(Cc2cccc(Cl)c2)CC1.I.
What is the InChIKey of 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The InChIKey is IFZFDGHCNFZCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN5O2.HI/c1-3-21-19(23-14-18(26)22-7-12-27-2)25-10-8-24(9-11-25)15-16-5-4-6-17(20)13-16;/h4-6,13H,3,7-12,14-15H2,1-2H3,(H,21,23)(H,22,26);1H.
What are the key properties of 2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 523.85 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 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-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111357447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).