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

C19H20N4O — CID 111721761

IUPAC2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine
SMILESCn1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C19H20N4O/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)
InChIKeyFCYAEZBAQIGBIG-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.74
Rot. Bonds5

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

2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine (PubChem CID 111721761) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine
PubChem CID111721761
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine
SMILESCn1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C19H20N4O/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)
InChIKeyFCYAEZBAQIGBIG-UHFFFAOYSA-N
XLogP3.74
TPSA64.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.74
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'}

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Related Compounds

2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111721760
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
N-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111598250
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597801
1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111598509
methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate
CID 111599050
1-(3-phenoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111597443
2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801782
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599072
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111803734

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine?
The IUPAC name of 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine (CID 111721761) is 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine.
What is the SMILES notation for 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine?
The canonical SMILES for 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine is Cn1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine?
The InChIKey is FCYAEZBAQIGBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/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).
What are the key properties of 2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine?
2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine has a molecular weight of 320.40 g/mol, XLogP of 3.74, 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 is sourced from PubChem (CID 111721761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).