1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

C21H35IN6 — CID 111390102

IUPAC1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(CC)c1ccccc1)NCCCc1cnn(C)c1.I
InChIInChI=1S/C21H34N6.HI/c1-4-22-21(23-14-9-11-19-17-25-26(3)18-19)24-15-10-16-27(5-2)20-12-7-6-8-13-20;/h6-8,12-13,17-18H,4-5,9-11,14-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyDAVDNPQWUTUHTQ-UHFFFAOYSA-N
MW498.46 g/mol
LogP3.44
Rot. Bonds11

About 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111390102) has the molecular formula C21H35IN6 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111390102
Molecular FormulaC21H35IN6
Molecular Weight498.46 g/mol
Exact Mass498.20
IUPAC Name1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(CC)c1ccccc1)NCCCc1cnn(C)c1.I
InChIInChI=1S/C21H34N6.HI/c1-4-22-21(23-14-9-11-19-17-25-26(3)18-19)24-15-10-16-27(5-2)20-12-7-6-8-13-20;/h6-8,12-13,17-18H,4-5,9-11,14-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyDAVDNPQWUTUHTQ-UHFFFAOYSA-N
XLogP3.44
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111389865
1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 86777200
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557098
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258452
1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111341128
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372509
N-[2-[[N-ethyl-N'-[3-(N-ethylanilino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111390111
2-(cyclopropylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111869810
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292474
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706652
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627689
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111132089

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111390102) is 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN(CC)c1ccccc1)NCCCc1cnn(C)c1.I.
What is the InChIKey of 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is DAVDNPQWUTUHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6.HI/c1-4-22-21(23-14-9-11-19-17-25-26(3)18-19)24-15-10-16-27(5-2)20-12-7-6-8-13-20;/h6-8,12-13,17-18H,4-5,9-11,14-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 498.46 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111390102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).