tert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide

C22H34IN5O3 — CID 110938373

IUPACtert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C22H33N5O3.HI/c1-5-24-20(26-16-19-10-7-14-29-19)25-12-8-13-27(21(28)30-22(2,3)4)17-18-9-6-11-23-15-18;/h6-7,9-11,14-15H,5,8,12-13,16-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyGWUXAZSMABXTIR-UHFFFAOYSA-N
MW543.45 g/mol
LogP4.18
Rot. Bonds9

About tert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide

tert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide (PubChem CID 110938373) has the molecular formula C22H34IN5O3 and a molecular weight of 543.45 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide
PubChem CID110938373
Molecular FormulaC22H34IN5O3
Molecular Weight543.45 g/mol
Exact Mass543.17
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C22H33N5O3.HI/c1-5-24-20(26-16-19-10-7-14-29-19)25-12-8-13-27(21(28)30-22(2,3)4)17-18-9-6-11-23-15-18;/h6-7,9-11,14-15H,5,8,12-13,16-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyGWUXAZSMABXTIR-UHFFFAOYSA-N
XLogP4.18
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.45
LogP ≤ 54.18
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-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide
CID 109474940
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111151844
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110975621
tert-butyl N-[3-[(2-methylcyclopropanecarbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 47061357
tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110991765
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]carbamate
CID 47050197
tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
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tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide
CID 110927276
tert-butyl N-[3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propyl]-N-(pyridin-3-ylmethyl)carbamate
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tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide (CID 110938373) is tert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide is CCN/C(=N\Cc1ccco1)NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide?
The InChIKey is GWUXAZSMABXTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3.HI/c1-5-24-20(26-16-19-10-7-14-29-19)25-12-8-13-27(21(28)30-22(2,3)4)17-18-9-6-11-23-15-18;/h6-7,9-11,14-15H,5,8,12-13,16-17H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide?
tert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide has a molecular weight of 543.45 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide is sourced from PubChem (CID 110938373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).