3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C20H31IN6O — CID 111632752

IUPAC3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCCc1cn[nH]c1C)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C20H30N6O.HI/c1-4-22-20(23-11-6-9-18-14-25-26-15(18)2)24-12-10-16-7-5-8-17(13-16)19(27)21-3;/h5,7-8,13-14H,4,6,9-12H2,1-3H3,(H,21,27)(H,25,26)(H2,22,23,24);1H
InChIKeyARKHNUBSYIQPAA-UHFFFAOYSA-N
MW498.41 g/mol
LogP2.43
Rot. Bonds9

About 3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111632752) has the molecular formula C20H31IN6O and a molecular weight of 498.41 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111632752
Molecular FormulaC20H31IN6O
Molecular Weight498.41 g/mol
Exact Mass498.16
IUPAC Name3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCCc1cn[nH]c1C)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C20H30N6O.HI/c1-4-22-20(23-11-6-9-18-14-25-26-15(18)2)24-12-10-16-7-5-8-17(13-16)19(27)21-3;/h5,7-8,13-14H,4,6,9-12H2,1-3H3,(H,21,27)(H,25,26)(H2,22,23,24);1H
InChIKeyARKHNUBSYIQPAA-UHFFFAOYSA-N
XLogP2.43
TPSA94.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 52.43
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-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(2-phenylethyl)guanidine
CID 111135955
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(3-phenylpropyl)guanidine
CID 111198662
3-[2-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634617
3-[2-[[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633206
3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631761
3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632801
3-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987974
1-ethyl-3-(4-methylpentyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111942624
3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634351
1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111161896
3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631697
3-[2-[[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634519

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111632752) is 3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\CCCc1cn[nH]c1C)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is ARKHNUBSYIQPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.HI/c1-4-22-20(23-11-6-9-18-14-25-26-15(18)2)24-12-10-16-7-5-8-17(13-16)19(27)21-3;/h5,7-8,13-14H,4,6,9-12H2,1-3H3,(H,21,27)(H,25,26)(H2,22,23,24);1H.
What are the key properties of 3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111632752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).