tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C15H26IN5O2 — CID 110971226

IUPACtert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccccn1.I
InChIInChI=1S/C15H25N5O2.HI/c1-15(2,3)22-14(21)19-10-9-18-13(16-4)20-11-12-7-5-6-8-17-12;/h5-8H,9-11H2,1-4H3,(H,19,21)(H2,16,18,20);1H
InChIKeyMZHKVYGCZHATAJ-UHFFFAOYSA-N
MW435.31 g/mol
LogP1.89
Rot. Bonds5

About tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 110971226) has the molecular formula C15H26IN5O2 and a molecular weight of 435.31 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID110971226
Molecular FormulaC15H26IN5O2
Molecular Weight435.31 g/mol
Exact Mass435.11
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccccn1.I
InChIInChI=1S/C15H25N5O2.HI/c1-15(2,3)22-14(21)19-10-9-18-13(16-4)20-11-12-7-5-6-8-17-12;/h5-8H,9-11H2,1-4H3,(H,19,21)(H2,16,18,20);1H
InChIKeyMZHKVYGCZHATAJ-UHFFFAOYSA-N
XLogP1.89
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 110971231
tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111770817
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110970222
tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111781973
1-(2-tert-butylsulfonylethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111573862
tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
CID 142416682
2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111193761
tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 58185123
tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111136274
ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 110969189
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
tert-butyl N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 110971226) is tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccccn1.I.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is MZHKVYGCZHATAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2.HI/c1-15(2,3)22-14(21)19-10-9-18-13(16-4)20-11-12-7-5-6-8-17-12;/h5-8H,9-11H2,1-4H3,(H,19,21)(H2,16,18,20);1H.
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 435.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 110971226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).