tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide

C19H38IN5O3 — CID 109382347

IUPACtert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(=O)OC(C)(C)C)CC1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H37N5O3.HI/c1-19(2,3)27-18(25)24-11-9-23(10-12-24)8-7-21-17(20-4)22(5)14-16-6-13-26-15-16;/h16H,6-15H2,1-5H3,(H,20,21);1H
InChIKeyILHQHCXMYHDXSO-UHFFFAOYSA-N
MW511.45 g/mol
LogP1.70
Rot. Bonds5

About tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 109382347) has the molecular formula C19H38IN5O3 and a molecular weight of 511.45 g/mol. Its IUPAC name is tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
PubChem CID109382347
Molecular FormulaC19H38IN5O3
Molecular Weight511.45 g/mol
Exact Mass511.20
IUPAC Nametert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(=O)OC(C)(C)C)CC1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H37N5O3.HI/c1-19(2,3)27-18(25)24-11-9-23(10-12-24)8-7-21-17(20-4)22(5)14-16-6-13-26-15-16;/h16H,6-15H2,1-5H3,(H,20,21);1H
InChIKeyILHQHCXMYHDXSO-UHFFFAOYSA-N
XLogP1.70
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 109381589
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109381590
tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide
CID 109381855
tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate
CID 109381856
tert-butyl N-[1-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 109382201
tert-butyl N-[1-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]pentan-2-yl]carbamate
CID 109382202
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109382319
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]carbamate
CID 109382320
tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 109382348
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 109382409
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate
CID 109382410
tert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109382473

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide (CID 109382347) is tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide is C/N=C(/NCCN1CCN(C(=O)OC(C)(C)C)CC1)N(C)CC1CCOC1.I.
What is the InChIKey of tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is ILHQHCXMYHDXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O3.HI/c1-19(2,3)27-18(25)24-11-9-23(10-12-24)8-7-21-17(20-4)22(5)14-16-6-13-26-15-16;/h16H,6-15H2,1-5H3,(H,20,21);1H.
What are the key properties of tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109382347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).