methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide

C19H30FIN4O2 — CID 111149133

IUPACmethyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C19H29FN4O2.HI/c1-3-21-19(22-11-7-6-10-18(25)26-2)24-14-12-23(13-15-24)17-9-5-4-8-16(17)20;/h4-5,8-9H,3,6-7,10-15H2,1-2H3,(H,21,22);1H
InChIKeyGLSOBNVMDVYCMP-UHFFFAOYSA-N
MW492.38 g/mol
LogP2.87
Rot. Bonds7

About methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide

methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide (PubChem CID 111149133) has the molecular formula C19H30FIN4O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
PubChem CID111149133
Molecular FormulaC19H30FIN4O2
Molecular Weight492.38 g/mol
Exact Mass492.14
IUPAC Namemethyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C19H29FN4O2.HI/c1-3-21-19(22-11-7-6-10-18(25)26-2)24-14-12-23(13-15-24)17-9-5-4-8-16(17)20;/h4-5,8-9H,3,6-7,10-15H2,1-2H3,(H,21,22);1H
InChIKeyGLSOBNVMDVYCMP-UHFFFAOYSA-N
XLogP2.87
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
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

methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate
CID 111238067
N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 111148962
N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide
CID 111148661
N-cyclopropyl-4-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]butanamide;hydroiodide
CID 111148810
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111148462
N-ethyl-4-(2-fluorophenyl)-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboximidamide
CID 111148669
N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111148369
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
CID 111148463
methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111242065
N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
CID 111148361
N-ethyl-4-(2-fluorophenyl)-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111149023
N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111148643

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide (CID 111149133) is methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide is CCN/C(=N\CCCCC(=O)OC)N1CCN(c2ccccc2F)CC1.I.
What is the InChIKey of methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide?
The InChIKey is GLSOBNVMDVYCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O2.HI/c1-3-21-19(22-11-7-6-10-18(25)26-2)24-14-12-23(13-15-24)17-9-5-4-8-16(17)20;/h4-5,8-9H,3,6-7,10-15H2,1-2H3,(H,21,22);1H.
What are the key properties of methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide?
methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide has a molecular weight of 492.38 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111149133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).