2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide

C22H35IN6O — CID 111984330

IUPAC2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)NC1CCN(CC(=O)NC)CC1.I
InChIInChI=1S/C22H34N6O.HI/c1-3-24-22(27-18-10-13-28(14-11-18)16-21(29)23-2)25-12-6-7-17-15-26-20-9-5-4-8-19(17)20;/h4-5,8-9,15,18,26H,3,6-7,10-14,16H2,1-2H3,(H,23,29)(H2,24,25,27);1H
InChIKeyNCSWZQFMUICKNN-UHFFFAOYSA-N
MW526.47 g/mol
LogP2.48
Rot. Bonds8

About 2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide

2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide (PubChem CID 111984330) has the molecular formula C22H35IN6O and a molecular weight of 526.47 g/mol. Its IUPAC name is 2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
PubChem CID111984330
Molecular FormulaC22H35IN6O
Molecular Weight526.47 g/mol
Exact Mass526.19
IUPAC Name2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)NC1CCN(CC(=O)NC)CC1.I
InChIInChI=1S/C22H34N6O.HI/c1-3-24-22(27-18-10-13-28(14-11-18)16-21(29)23-2)25-12-6-7-17-15-26-20-9-5-4-8-19(17)20;/h4-5,8-9,15,18,26H,3,6-7,10-14,16H2,1-2H3,(H,23,29)(H2,24,25,27);1H
InChIKeyNCSWZQFMUICKNN-UHFFFAOYSA-N
XLogP2.48
TPSA84.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 52.48
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'}

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Related Compounds

1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide
CID 111984660
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine
CID 111979481
1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
CID 111984261
N-cyclopropyl-3-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
CID 111985074
1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111984624
1-cyclopentyl-3-ethyl-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110990949
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine
CID 109440287
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111918736
2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 111990744
1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
CID 111984656
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide
CID 111989460
N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111982382

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide?
The IUPAC name of 2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide (CID 111984330) is 2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide is CCN/C(=N\CCCc1c[nH]c2ccccc12)NC1CCN(CC(=O)NC)CC1.I.
What is the InChIKey of 2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide?
The InChIKey is NCSWZQFMUICKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O.HI/c1-3-24-22(27-18-10-13-28(14-11-18)16-21(29)23-2)25-12-6-7-17-15-26-20-9-5-4-8-19(17)20;/h4-5,8-9,15,18,26H,3,6-7,10-14,16H2,1-2H3,(H,23,29)(H2,24,25,27);1H.
What are the key properties of 2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide?
2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide has a molecular weight of 526.47 g/mol, XLogP of 2.48, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide is sourced from PubChem (CID 111984330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).