tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide

C14H29IN4O2 — CID 110982138

IUPACtert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
SMILESC=CCN/C(=N\C)NCCN(CC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C14H28N4O2.HI/c1-7-9-16-12(15-6)17-10-11-18(8-2)13(19)20-14(3,4)5;/h7H,1,8-11H2,2-6H3,(H2,15,16,17);1H
InChIKeyKLMVSSRHLGSDQW-UHFFFAOYSA-N
MW412.32 g/mol
LogP2.21
Rot. Bonds6

About tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide

tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide (PubChem CID 110982138) has the molecular formula C14H29IN4O2 and a molecular weight of 412.32 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
PubChem CID110982138
Molecular FormulaC14H29IN4O2
Molecular Weight412.32 g/mol
Exact Mass412.13
IUPAC Nametert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
SMILESC=CCN/C(=N\C)NCCN(CC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C14H28N4O2.HI/c1-7-9-16-12(15-6)17-10-11-18(8-2)13(19)20-14(3,4)5;/h7H,1,8-11H2,2-6H3,(H2,15,16,17);1H
InChIKeyKLMVSSRHLGSDQW-UHFFFAOYSA-N
XLogP2.21
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 52.21
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109391260
tert-butyl N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391805
tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate
CID 111385136
tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111570756
tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111355937
tert-butyl N-ethyl-N-[2-(methylamino)ethyl]carbamate
CID 89069873
tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate
CID 109431281
tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109396585
tert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111894418
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111375268
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111552745
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111318584

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide (CID 110982138) is tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide is C=CCN/C(=N\C)NCCN(CC)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide?
The InChIKey is KLMVSSRHLGSDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2.HI/c1-7-9-16-12(15-6)17-10-11-18(8-2)13(19)20-14(3,4)5;/h7H,1,8-11H2,2-6H3,(H2,15,16,17);1H.
What are the key properties of tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide?
tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide has a molecular weight of 412.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 110982138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).