tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide

C18H32IN5O2 — CID 111194709

IUPACtert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCc1ccccn1.I
InChIInChI=1S/C18H31N5O2.HI/c1-5-19-16(22-14-10-15-9-6-7-11-20-15)21-12-8-13-23-17(24)25-18(2,3)4;/h6-7,9,11H,5,8,10,12-14H2,1-4H3,(H,23,24)(H2,19,21,22);1H
InChIKeyYOIVYPSDLFYVOP-UHFFFAOYSA-N
MW477.39 g/mol
LogP2.71
Rot. Bonds8

About tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 111194709) has the molecular formula C18H32IN5O2 and a molecular weight of 477.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
PubChem CID111194709
Molecular FormulaC18H32IN5O2
Molecular Weight477.39 g/mol
Exact Mass477.16
IUPAC Nametert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCc1ccccn1.I
InChIInChI=1S/C18H31N5O2.HI/c1-5-19-16(22-14-10-15-9-6-7-11-20-15)21-12-8-13-23-17(24)25-18(2,3)4;/h6-7,9,11H,5,8,10,12-14H2,1-4H3,(H,23,24)(H2,19,21,22);1H
InChIKeyYOIVYPSDLFYVOP-UHFFFAOYSA-N
XLogP2.71
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.71
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-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111828420
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886488
methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate
CID 111194562
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192314
tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111886654
tert-butyl N-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884320
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194136
tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate
CID 111886249
2-(3-cyclopentylpropyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192665
tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111826193
tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886232

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide (CID 111194709) is tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCc1ccccn1.I.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The InChIKey is YOIVYPSDLFYVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2.HI/c1-5-19-16(22-14-10-15-9-6-7-11-20-15)21-12-8-13-23-17(24)25-18(2,3)4;/h6-7,9,11H,5,8,10,12-14H2,1-4H3,(H,23,24)(H2,19,21,22);1H.
What are the key properties of tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111194709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).