tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C18H37IN4O3 — CID 111884306

IUPACtert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCC1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C18H36N4O3.HI/c1-5-19-16(20-11-8-14-24-15-9-6-7-10-15)21-12-13-22-17(23)25-18(2,3)4;/h15H,5-14H2,1-4H3,(H,22,23)(H2,19,20,21);1H
InChIKeyOUCMZOQZQQTGBR-UHFFFAOYSA-N
MW484.42 g/mol
LogP3.03
Rot. Bonds9

About tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111884306) has the molecular formula C18H37IN4O3 and a molecular weight of 484.42 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111884306
Molecular FormulaC18H37IN4O3
Molecular Weight484.42 g/mol
Exact Mass484.19
IUPAC Nametert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCC1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C18H36N4O3.HI/c1-5-19-16(20-11-8-14-24-15-9-6-7-10-15)21-12-13-22-17(23)25-18(2,3)4;/h15H,5-14H2,1-4H3,(H,22,23)(H2,19,20,21);1H
InChIKeyOUCMZOQZQQTGBR-UHFFFAOYSA-N
XLogP3.03
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 53.03
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-[[ethylamino-[3-(oxan-4-yloxy)propylamino]methylidene]amino]propyl]carbamate
CID 111667758
tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111392495
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111397142
tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111396820
2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 111238739
tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884562
tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 110959324
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111397135
N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111397118
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111397561
tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111240918

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111884306) is tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CCCOC1CCCC1)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is OUCMZOQZQQTGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O3.HI/c1-5-19-16(20-11-8-14-24-15-9-6-7-10-15)21-12-13-22-17(23)25-18(2,3)4;/h15H,5-14H2,1-4H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 484.42 g/mol, XLogP of 3.03, 9 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'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111884306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).