tert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C22H43IN4O4 — CID 111748244

IUPACtert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCCCN1C(=O)OC(C)(C)C)N1CCC(COCCOC)C1.I
InChIInChI=1S/C22H42N4O4.HI/c1-6-23-20(25-12-10-18(16-25)17-29-14-13-28-5)24-15-19-9-7-8-11-26(19)21(27)30-22(2,3)4;/h18-19H,6-17H2,1-5H3,(H,23,24);1H
InChIKeyUAPWBEQPISWBSO-UHFFFAOYSA-N
MW554.51 g/mol
LogP3.34
Rot. Bonds8

About tert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111748244) has the molecular formula C22H43IN4O4 and a molecular weight of 554.51 g/mol. Its IUPAC name is tert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111748244
Molecular FormulaC22H43IN4O4
Molecular Weight554.51 g/mol
Exact Mass554.23
IUPAC Nametert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCCCN1C(=O)OC(C)(C)C)N1CCC(COCCOC)C1.I
InChIInChI=1S/C22H42N4O4.HI/c1-6-23-20(25-12-10-18(16-25)17-29-14-13-28-5)24-15-19-9-7-8-11-26(19)21(27)30-22(2,3)4;/h18-19H,6-17H2,1-5H3,(H,23,24);1H
InChIKeyUAPWBEQPISWBSO-UHFFFAOYSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 53.34
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

tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110974142
N-ethyl-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746458
2-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111747793
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747794
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746658
N-[2-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111746194
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111747795
N'-[(4-tert-butylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746116
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748134
N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111745701
methyl 5-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111746692
N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747813

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111748244) is tert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC1CCCCN1C(=O)OC(C)(C)C)N1CCC(COCCOC)C1.I.
What is the InChIKey of tert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is UAPWBEQPISWBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O4.HI/c1-6-23-20(25-12-10-18(16-25)17-29-14-13-28-5)24-15-19-9-7-8-11-26(19)21(27)30-22(2,3)4;/h18-19H,6-17H2,1-5H3,(H,23,24);1H.
What are the key properties of tert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 554.51 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111748244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).