tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide

C20H38IN5O4 — CID 111302944

IUPACtert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C20H37N5O4.HI/c1-5-21-18(22-9-7-10-23-19(27)29-20(2,3)4)25-13-11-24(12-14-25)17(26)16-8-6-15-28-16;/h16H,5-15H2,1-4H3,(H,21,22)(H,23,27);1H
InChIKeyZROHLAHIEVPIJE-UHFFFAOYSA-N
MW539.46 g/mol
LogP1.81
Rot. Bonds6

About tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 111302944) has the molecular formula C20H38IN5O4 and a molecular weight of 539.46 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide
PubChem CID111302944
Molecular FormulaC20H38IN5O4
Molecular Weight539.46 g/mol
Exact Mass539.20
IUPAC Nametert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C20H37N5O4.HI/c1-5-21-18(22-9-7-10-23-19(27)29-20(2,3)4)25-13-11-24(12-14-25)17(26)16-8-6-15-28-16;/h16H,5-15H2,1-4H3,(H,21,22)(H,23,27);1H
InChIKeyZROHLAHIEVPIJE-UHFFFAOYSA-N
XLogP1.81
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 51.81
H-Bond Donors ≤ 52
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 N-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111300928
tert-butyl N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111302942
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111301646
methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111300333
N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide
CID 111300561
tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate
CID 111212217
N'-(2-butoxyethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302935
N-ethyl-4-(oxolane-2-carbonyl)-N'-(3-phenoxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111300862
N-ethyl-N'-[(2-methylcyclopropyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131869
N'-(cyclobutylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131773
3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide
CID 111301765

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide (CID 111302944) is tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CCCNC(=O)OC(C)(C)C)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide?
The InChIKey is ZROHLAHIEVPIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O4.HI/c1-5-21-18(22-9-7-10-23-19(27)29-20(2,3)4)25-13-11-24(12-14-25)17(26)16-8-6-15-28-16;/h16H,5-15H2,1-4H3,(H,21,22)(H,23,27);1H.
What are the key properties of tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111302944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).