N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide

C21H30IN7 — CID 111990476

IUPACN-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)N1CCC(c2ncn[nH]2)CC1.I
InChIInChI=1S/C21H29N7.HI/c1-2-22-21(28-12-9-16(10-13-28)20-25-15-26-27-20)23-11-5-6-17-14-24-19-8-4-3-7-18(17)19;/h3-4,7-8,14-16,24H,2,5-6,9-13H2,1H3,(H,22,23)(H,25,26,27);1H
InChIKeyYKXBEHQINLMKJV-UHFFFAOYSA-N
MW507.42 g/mol
LogP3.68
Rot. Bonds6

About N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide (PubChem CID 111990476) has the molecular formula C21H30IN7 and a molecular weight of 507.42 g/mol. Its IUPAC name is N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide
PubChem CID111990476
Molecular FormulaC21H30IN7
Molecular Weight507.42 g/mol
Exact Mass507.16
IUPAC NameN-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)N1CCC(c2ncn[nH]2)CC1.I
InChIInChI=1S/C21H29N7.HI/c1-2-22-21(28-12-9-16(10-13-28)20-25-15-26-27-20)23-11-5-6-17-14-24-19-8-4-3-7-18(17)19;/h3-4,7-8,14-16,24H,2,5-6,9-13H2,1H3,(H,22,23)(H,25,26,27);1H
InChIKeyYKXBEHQINLMKJV-UHFFFAOYSA-N
XLogP3.68
TPSA84.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 53.68
H-Bond Donors ≤ 53
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'}

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Related Compounds

4-ethoxy-N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111958119
N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111984466
N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111982382
tert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111984705
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111985425
N-[3-(1H-indol-3-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427030
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide
CID 111984660
N'-[3-(1H-indol-3-yl)propyl]-4-methylpiperidine-1-carboximidamide
CID 111108923
N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724171
1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
CID 111984261
tert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729045
N-[3-(1H-indol-3-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111984736

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide (CID 111990476) is N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1c[nH]c2ccccc12)N1CCC(c2ncn[nH]2)CC1.I.
What is the InChIKey of N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is YKXBEHQINLMKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7.HI/c1-2-22-21(28-12-9-16(10-13-28)20-25-15-26-27-20)23-11-5-6-17-14-24-19-8-4-3-7-18(17)19;/h3-4,7-8,14-16,24H,2,5-6,9-13H2,1H3,(H,22,23)(H,25,26,27);1H.
What are the key properties of N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 507.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111990476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).