methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide

C18H32IN5O2 — CID 111740737

IUPACmethyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\CCCCCC(=O)OC)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C18H31N5O2.HI/c1-4-19-18(20-10-7-5-6-8-17(24)25-3)23-11-9-15(14-23)16-12-21-22(2)13-16;/h12-13,15H,4-11,14H2,1-3H3,(H,19,20);1H
InChIKeyLPOBAOZSOHPLSJ-UHFFFAOYSA-N
MW477.39 g/mol
LogP2.53
Rot. Bonds8

About methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide

methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide (PubChem CID 111740737) has the molecular formula C18H32IN5O2 and a molecular weight of 477.39 g/mol. Its IUPAC name is methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide
PubChem CID111740737
Molecular FormulaC18H32IN5O2
Molecular Weight477.39 g/mol
Exact Mass477.16
IUPAC Namemethyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\CCCCCC(=O)OC)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C18H31N5O2.HI/c1-4-19-18(20-10-7-5-6-8-17(24)25-3)23-11-9-15(14-23)16-12-21-22(2)13-16;/h12-13,15H,4-11,14H2,1-3H3,(H,19,20);1H
InChIKeyLPOBAOZSOHPLSJ-UHFFFAOYSA-N
XLogP2.53
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
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

methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide
CID 111723376
N'-[3-(dipropylamino)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741153
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741568
N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111740733
N-ethyl-N'-[3-(N-methylanilino)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741654
N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111741672
methyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate
CID 111742283
N-ethyl-N'-[3-[(4-methoxyphenyl)methoxy]propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743488
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111743125
N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742108
1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111743195
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742022

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide (CID 111740737) is methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide is CCN/C(=N\CCCCCC(=O)OC)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide?
The InChIKey is LPOBAOZSOHPLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2.HI/c1-4-19-18(20-10-7-5-6-8-17(24)25-3)23-11-9-15(14-23)16-12-21-22(2)13-16;/h12-13,15H,4-11,14H2,1-3H3,(H,19,20);1H.
What are the key properties of methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide?
methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111740737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).