ethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C22H34IN5O4 — CID 111975528

IUPACethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCc2cc3c(OC)cc(OC)cc3[nH]2)CC1.I
InChIInChI=1S/C22H33N5O4.HI/c1-4-31-22(28)27-10-7-15(8-11-27)26-21(23)24-9-5-6-16-12-18-19(25-16)13-17(29-2)14-20(18)30-3;/h12-15,25H,4-11H2,1-3H3,(H3,23,24,26);1H
InChIKeyGGFBTKCCZSTFHB-UHFFFAOYSA-N
MW559.45 g/mol
LogP3.26
Rot. Bonds8

About ethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111975528) has the molecular formula C22H34IN5O4 and a molecular weight of 559.45 g/mol. Its IUPAC name is ethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111975528
Molecular FormulaC22H34IN5O4
Molecular Weight559.45 g/mol
Exact Mass559.17
IUPAC Nameethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCc2cc3c(OC)cc(OC)cc3[nH]2)CC1.I
InChIInChI=1S/C22H33N5O4.HI/c1-4-31-22(28)27-10-7-15(8-11-27)26-21(23)24-9-5-6-16-12-18-19(25-16)13-17(29-2)14-20(18)30-3;/h12-15,25H,4-11H2,1-3H3,(H3,23,24,26);1H
InChIKeyGGFBTKCCZSTFHB-UHFFFAOYSA-N
XLogP3.26
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.45
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 ethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111975546
2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]guanidine;hydroiodide
CID 111975101
2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-hexylguanidine;hydroiodide
CID 111975538
ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111044464
ethyl 4-[[N'-[3-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111816962
ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111080389
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-[2-(3,5-dimethylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111078544
ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111090312
ethyl 4-[[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025544
1-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111975568

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111975528) is ethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CCCc2cc3c(OC)cc(OC)cc3[nH]2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is GGFBTKCCZSTFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4.HI/c1-4-31-22(28)27-10-7-15(8-11-27)26-21(23)24-9-5-6-16-12-18-19(25-16)13-17(29-2)14-20(18)30-3;/h12-15,25H,4-11H2,1-3H3,(H3,23,24,26);1H.
What are the key properties of ethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 559.45 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111975528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).