2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

C18H35IN6O3 — CID 111367152

IUPAC2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCOC)N1CCN(CC(=O)N2CCCC2)CC1.I
InChIInChI=1S/C18H34N6O3.HI/c1-3-19-18(21-14-16(25)20-6-13-27-2)24-11-9-22(10-12-24)15-17(26)23-7-4-5-8-23;/h3-15H2,1-2H3,(H,19,21)(H,20,25);1H
InChIKeyKBWUFIYRLADRKH-UHFFFAOYSA-N
MW510.42 g/mol
LogP-0.43
Rot. Bonds8

About 2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111367152) has the molecular formula C18H35IN6O3 and a molecular weight of 510.42 g/mol. Its IUPAC name is 2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
PubChem CID111367152
Molecular FormulaC18H35IN6O3
Molecular Weight510.42 g/mol
Exact Mass510.18
IUPAC Name2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCOC)N1CCN(CC(=O)N2CCCC2)CC1.I
InChIInChI=1S/C18H34N6O3.HI/c1-3-19-18(21-14-16(25)20-6-13-27-2)24-11-9-22(10-12-24)15-17(26)23-7-4-5-8-23;/h3-15H2,1-2H3,(H,19,21)(H,20,25);1H
InChIKeyKBWUFIYRLADRKH-UHFFFAOYSA-N
XLogP-0.43
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111412194
2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111367166
2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111419673
2-[4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412127
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419914
2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111154586
2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 111412104
N-[2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111367102
2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111357447
2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111361076
N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
CID 111984818
2-[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111737204

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111367152) is 2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)NCCOC)N1CCN(CC(=O)N2CCCC2)CC1.I.
What is the InChIKey of 2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The InChIKey is KBWUFIYRLADRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O3.HI/c1-3-19-18(21-14-16(25)20-6-13-27-2)24-11-9-22(10-12-24)15-17(26)23-7-4-5-8-23;/h3-15H2,1-2H3,(H,19,21)(H,20,25);1H.
What are the key properties of 2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of -0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111367152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).