2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

C19H30ClFIN5O2 — CID 111361076

IUPAC2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCOC)N1CCN(Cc2c(F)cccc2Cl)CC1.I
InChIInChI=1S/C19H29ClFN5O2.HI/c1-3-22-19(24-13-18(27)23-7-12-28-2)26-10-8-25(9-11-26)14-15-16(20)5-4-6-17(15)21;/h4-6H,3,7-14H2,1-2H3,(H,22,24)(H,23,27);1H
InChIKeyFYELTTZAAATEEH-UHFFFAOYSA-N
MW541.84 g/mol
LogP1.94
Rot. Bonds8

About 2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111361076) has the molecular formula C19H30ClFIN5O2 and a molecular weight of 541.84 g/mol. Its IUPAC name is 2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
PubChem CID111361076
Molecular FormulaC19H30ClFIN5O2
Molecular Weight541.84 g/mol
Exact Mass541.11
IUPAC Name2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCOC)N1CCN(Cc2c(F)cccc2Cl)CC1.I
InChIInChI=1S/C19H29ClFN5O2.HI/c1-3-22-19(24-13-18(27)23-7-12-28-2)26-10-8-25(9-11-26)14-15-16(20)5-4-6-17(15)21;/h4-6H,3,7-14H2,1-2H3,(H,22,24)(H,23,27);1H
InChIKeyFYELTTZAAATEEH-UHFFFAOYSA-N
XLogP1.94
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.84
LogP ≤ 51.94
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-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111357447
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-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111367152
4-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111517063
4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111361086
2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 110960292
2-[(2-chloro-6-fluorophenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 112683507
2-[4-[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412201
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 78808378
2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111501656
ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164474

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111361076) is 2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)NCCOC)N1CCN(Cc2c(F)cccc2Cl)CC1.I.
What is the InChIKey of 2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The InChIKey is FYELTTZAAATEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClFN5O2.HI/c1-3-22-19(24-13-18(27)23-7-12-28-2)26-10-8-25(9-11-26)14-15-16(20)5-4-6-17(15)21;/h4-6H,3,7-14H2,1-2H3,(H,22,24)(H,23,27);1H.
What are the key properties of 2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 541.84 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111361076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).