tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide

C18H36IN5O2 — CID 110956629

IUPACtert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(=O)OC(C)(C)C)CC1)N1CCCC1.I
InChIInChI=1S/C18H35N5O2.HI/c1-5-19-16(22-9-6-7-10-22)20-8-11-21-12-14-23(15-13-21)17(24)25-18(2,3)4;/h5-15H2,1-4H3,(H,19,20);1H
InChIKeyKVLVLNXMNMXTKT-UHFFFAOYSA-N
MW481.42 g/mol
LogP2.22
Rot. Bonds4

About tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 110956629) has the molecular formula C18H36IN5O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
PubChem CID110956629
Molecular FormulaC18H36IN5O2
Molecular Weight481.42 g/mol
Exact Mass481.19
IUPAC Nametert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(=O)OC(C)(C)C)CC1)N1CCCC1.I
InChIInChI=1S/C18H35N5O2.HI/c1-5-19-16(22-9-6-7-10-22)20-8-11-21-12-14-23(15-13-21)17(24)25-18(2,3)4;/h5-15H2,1-4H3,(H,19,20);1H
InChIKeyKVLVLNXMNMXTKT-UHFFFAOYSA-N
XLogP2.22
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate
CID 111253753
N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110956103
ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163251
tert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111070957
N-[2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111367102
tert-butyl 4-[2-(ethylamino)ethyl]piperazine-1-carboxylate
CID 107243537
tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111317981
tert-butyl N-ethyl-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]carbamate
CID 110956280
tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110976406
tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111345250
methyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252972
N'-[2-(tert-butylamino)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111758730

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide (CID 110956629) is tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CCN1CCN(C(=O)OC(C)(C)C)CC1)N1CCCC1.I.
What is the InChIKey of tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is KVLVLNXMNMXTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2.HI/c1-5-19-16(22-9-6-7-10-22)20-8-11-21-12-14-23(15-13-21)17(24)25-18(2,3)4;/h5-15H2,1-4H3,(H,19,20);1H.
What are the key properties of tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110956629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).