tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C21H34IN5O2 — CID 111987372

IUPACtert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C21H33N5O2.HI/c1-5-22-19(24-13-14-25-20(27)28-21(2,3)4)23-12-8-9-16-15-26-18-11-7-6-10-17(16)18;/h6-7,10-11,15,26H,5,8-9,12-14H2,1-4H3,(H,25,27)(H2,22,23,24);1H
InChIKeyNEWGSIGTNCOUDE-UHFFFAOYSA-N
MW515.44 g/mol
LogP3.80
Rot. Bonds8

About tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111987372) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111987372
Molecular FormulaC21H34IN5O2
Molecular Weight515.44 g/mol
Exact Mass515.18
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C21H33N5O2.HI/c1-5-22-19(24-13-14-25-20(27)28-21(2,3)4)23-12-8-9-16-15-26-18-11-7-6-10-17(16)18;/h6-7,10-11,15,26H,5,8-9,12-14H2,1-4H3,(H,25,27)(H2,22,23,24);1H
InChIKeyNEWGSIGTNCOUDE-UHFFFAOYSA-N
XLogP3.80
TPSA90.54 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}

Analyze tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide with MolForge

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Related Compounds

N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 110996545
1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111753354
methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 110997170
methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate
CID 110997171
N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 110997416
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111826736
tert-butyl N-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884320
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 110995650
tert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111984705
1-ethyl-2-[2-(1H-indol-3-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110996306
2-(2-ethoxyethyl)-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110997457

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111987372) is tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CCCc1c[nH]c2ccccc12)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is NEWGSIGTNCOUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-5-22-19(24-13-14-25-20(27)28-21(2,3)4)23-12-8-9-16-15-26-18-11-7-6-10-17(16)18;/h6-7,10-11,15,26H,5,8-9,12-14H2,1-4H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 3.80, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111987372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).