tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide

C15H25IN4O2 — CID 111781973

IUPACtert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide
SMILESC/N=C(/NCCc1ccccn1)NCC(=O)OC(C)(C)C.I
InChIInChI=1S/C15H24N4O2.HI/c1-15(2,3)21-13(20)11-19-14(16-4)18-10-8-12-7-5-6-9-17-12;/h5-7,9H,8,10-11H2,1-4H3,(H2,16,18,19);1H
InChIKeySYKFGRMEWKNYBC-UHFFFAOYSA-N
MW420.30 g/mol
LogP1.75
Rot. Bonds5

About tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide

tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide (PubChem CID 111781973) has the molecular formula C15H25IN4O2 and a molecular weight of 420.30 g/mol. Its IUPAC name is tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide
PubChem CID111781973
Molecular FormulaC15H25IN4O2
Molecular Weight420.30 g/mol
Exact Mass420.10
IUPAC Nametert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide
SMILESC/N=C(/NCCc1ccccn1)NCC(=O)OC(C)(C)C.I
InChIInChI=1S/C15H24N4O2.HI/c1-15(2,3)21-13(20)11-19-14(16-4)18-10-8-12-7-5-6-9-17-12;/h5-7,9H,8,10-11H2,1-4H3,(H2,16,18,19);1H
InChIKeySYKFGRMEWKNYBC-UHFFFAOYSA-N
XLogP1.75
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
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

2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111193761
N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111193428
tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110971226
tert-butyl 2-(2-pyridin-2-ylethylamino)acetate
CID 60680814
tert-butyl N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 110971231
tert-butyl 4-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111192556
tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate
CID 111785937
tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate
CID 111782214
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194098
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194663
tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111194709
tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111786246

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide?
The IUPAC name of tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide (CID 111781973) is tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide is C/N=C(/NCCc1ccccn1)NCC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide?
The InChIKey is SYKFGRMEWKNYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.HI/c1-15(2,3)21-13(20)11-19-14(16-4)18-10-8-12-7-5-6-9-17-12;/h5-7,9H,8,10-11H2,1-4H3,(H2,16,18,19);1H.
What are the key properties of tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide?
tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide has a molecular weight of 420.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide is sourced from PubChem (CID 111781973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).