2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

C19H21IN4O — CID 111721760

IUPAC2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCn1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c1.I
InChIInChI=1S/C19H20N4O.HI/c1-23-11-10-15(14-23)13-21-19(20)22-16-6-5-9-18(12-16)24-17-7-3-2-4-8-17;/h2-12,14H,13H2,1H3,(H3,20,21,22);1H
InChIKeyWJKQALNYNNSQCP-UHFFFAOYSA-N
MW448.31 g/mol
LogP4.36
Rot. Bonds5

About 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 111721760) has the molecular formula C19H21IN4O and a molecular weight of 448.31 g/mol. Its IUPAC name is 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID111721760
Molecular FormulaC19H21IN4O
Molecular Weight448.31 g/mol
Exact Mass448.08
IUPAC Name2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCn1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c1.I
InChIInChI=1S/C19H20N4O.HI/c1-23-11-10-15(14-23)13-21-19(20)22-16-6-5-9-18(12-16)24-17-7-3-2-4-8-17;/h2-12,14H,13H2,1H3,(H3,20,21,22);1H
InChIKeyWJKQALNYNNSQCP-UHFFFAOYSA-N
XLogP4.36
TPSA64.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.36
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

2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 111721761
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597801
N-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111598250
1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111598509
1-(3-phenoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111597443
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate
CID 111599050
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111803734
2-methyl-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 110912668
1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111599087

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 111721760) is 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is Cn1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c1.I.
What is the InChIKey of 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is WJKQALNYNNSQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O.HI/c1-23-11-10-15(14-23)13-21-19(20)22-16-6-5-9-18(12-16)24-17-7-3-2-4-8-17;/h2-12,14H,13H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 448.31 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111721760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).