tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide

C17H35IN4O2 — CID 110991852

IUPACtert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
SMILESCCN/C(=N\CCN(CC)C(=O)OC(C)(C)C)NC1CCCC1.I
InChIInChI=1S/C17H34N4O2.HI/c1-6-18-15(20-14-10-8-9-11-14)19-12-13-21(7-2)16(22)23-17(3,4)5;/h14H,6-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyVJCBKNLUUBLYRY-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.36
Rot. Bonds6

About tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide

tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide (PubChem CID 110991852) has the molecular formula C17H35IN4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
PubChem CID110991852
Molecular FormulaC17H35IN4O2
Molecular Weight454.40 g/mol
Exact Mass454.18
IUPAC Nametert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
SMILESCCN/C(=N\CCN(CC)C(=O)OC(C)(C)C)NC1CCCC1.I
InChIInChI=1S/C17H34N4O2.HI/c1-6-18-15(20-14-10-8-9-11-14)19-12-13-21(7-2)16(22)23-17(3,4)5;/h14H,6-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyVJCBKNLUUBLYRY-UHFFFAOYSA-N
XLogP3.36
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-propylcarbamate
CID 109391676
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]carbamate
CID 110992747
tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391477
tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109394286
tert-butyl N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate
CID 111190918
tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 110959324
tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
CID 109395249
tert-butyl N-[2-[[ethylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109395755
tert-butyl N-ethyl-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]carbamate
CID 110956280
tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110991765
tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 109439304
tert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111979080

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide (CID 110991852) is tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide is CCN/C(=N\CCN(CC)C(=O)OC(C)(C)C)NC1CCCC1.I.
What is the InChIKey of tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The InChIKey is VJCBKNLUUBLYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2.HI/c1-6-18-15(20-14-10-8-9-11-14)19-12-13-21(7-2)16(22)23-17(3,4)5;/h14H,6-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide?
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide has a molecular weight of 454.40 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide is sourced from PubChem (CID 110991852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).