tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide

C20H34IN5O3 — CID 111185755

IUPACtert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCNC(=O)OC(C)(C)C)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C20H33N5O3.HI/c1-5-21-18(22-10-11-23-19(27)28-20(2,3)4)25-14-12-24(13-15-25)16-8-6-7-9-17(16)26;/h6-9,26H,5,10-15H2,1-4H3,(H,21,22)(H,23,27);1H
InChIKeyHOQXKQUOBXVMPV-UHFFFAOYSA-N
MW519.43 g/mol
LogP2.62
Rot. Bonds5

About tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide (PubChem CID 111185755) has the molecular formula C20H34IN5O3 and a molecular weight of 519.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
PubChem CID111185755
Molecular FormulaC20H34IN5O3
Molecular Weight519.43 g/mol
Exact Mass519.17
IUPAC Nametert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCNC(=O)OC(C)(C)C)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C20H33N5O3.HI/c1-5-21-18(22-10-11-23-19(27)28-20(2,3)4)25-14-12-24(13-15-25)16-8-6-7-9-17(16)26;/h6-9,26H,5,10-15H2,1-4H3,(H,21,22)(H,23,27);1H
InChIKeyHOQXKQUOBXVMPV-UHFFFAOYSA-N
XLogP2.62
TPSA89.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 52.62
H-Bond Donors ≤ 53
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

N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111184699
N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111185314
N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111133630
N-tert-butyl-2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111184572
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111185533
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185271
N'-(3-butoxypropyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185673
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185206
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-(4-methylpiperidin-1-yl)ethyl]piperazine-1-carboximidamide
CID 111186028
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111186292
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185280
N-ethyl-4-(2-hydroxyphenyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111185675

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide (CID 111185755) is tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CCNC(=O)OC(C)(C)C)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide?
The InChIKey is HOQXKQUOBXVMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3.HI/c1-5-21-18(22-10-11-23-19(27)28-20(2,3)4)25-14-12-24(13-15-25)16-8-6-7-9-17(16)26;/h6-9,26H,5,10-15H2,1-4H3,(H,21,22)(H,23,27);1H.
What are the key properties of tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111185755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).