1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide

C19H30IN5 — CID 111967534

IUPAC1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN(CCN/C(=N/C)NCc1ccn(C)c1)c1cccc(C)c1.I
InChIInChI=1S/C19H29N5.HI/c1-5-24(18-8-6-7-16(2)13-18)12-10-21-19(20-3)22-14-17-9-11-23(4)15-17;/h6-9,11,13,15H,5,10,12,14H2,1-4H3,(H2,20,21,22);1H
InChIKeyURDIQJJQHFEDIK-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.14
Rot. Bonds7

About 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide

1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111967534) has the molecular formula C19H30IN5 and a molecular weight of 455.39 g/mol. Its IUPAC name is 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111967534
Molecular FormulaC19H30IN5
Molecular Weight455.39 g/mol
Exact Mass455.15
IUPAC Name1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN(CCN/C(=N/C)NCc1ccn(C)c1)c1cccc(C)c1.I
InChIInChI=1S/C19H29N5.HI/c1-5-24(18-8-6-7-16(2)13-18)12-10-21-19(20-3)22-14-17-9-11-23(4)15-17;/h6-9,11,13,15H,5,10,12,14H2,1-4H3,(H2,20,21,22);1H
InChIKeyURDIQJJQHFEDIK-UHFFFAOYSA-N
XLogP3.14
TPSA44.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111330629
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111765994
1-[2-(N-ethyl-3-methylanilino)ethyl]-2,3-dimethylguanidine
CID 110919596
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111330555
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111330731
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111330630
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111330599
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970021
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015378
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide
CID 111964900
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111330692
N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111330678

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide (CID 111967534) is 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide is CCN(CCN/C(=N/C)NCc1ccn(C)c1)c1cccc(C)c1.I.
What is the InChIKey of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is URDIQJJQHFEDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5.HI/c1-5-24(18-8-6-7-16(2)13-18)12-10-21-19(20-3)22-14-17-9-11-23(4)15-17;/h6-9,11,13,15H,5,10,12,14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111967534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).