1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine

C22H26N4O2 — CID 67751730

IUPAC1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine
SMILESC/N=C(\N)N(c1cc(CN2CCCC2)ccc1OC)c1occ2ccccc12
InChIInChI=1S/C22H26N4O2/c1-24-22(23)26(21-18-8-4-3-7-17(18)15-28-21)19-13-16(9-10-20(19)27-2)14-25-11-5-6-12-25/h3-4,7-10,13,15H,5-6,11-12,14H2,1-2H3,(H2,23,24)
InChIKeyAOFWQTHPBXVCMA-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.12
Rot. Bonds5

About 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine

1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine (PubChem CID 67751730) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine
PubChem CID67751730
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine
SMILESC/N=C(\N)N(c1cc(CN2CCCC2)ccc1OC)c1occ2ccccc12
InChIInChI=1S/C22H26N4O2/c1-24-22(23)26(21-18-8-4-3-7-17(18)15-28-21)19-13-16(9-10-20(19)27-2)14-25-11-5-6-12-25/h3-4,7-10,13,15H,5-6,11-12,14H2,1-2H3,(H2,23,24)
InChIKeyAOFWQTHPBXVCMA-UHFFFAOYSA-N
XLogP4.12
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

bis(1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine);hydrate
CID 67751731
1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine
CID 67752081
1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate
CID 67751623
1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine
CID 67751677
1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate
CID 67751709
1-(2-benzofuran-1-yl)-1-[5-(4-cyclohexylphenyl)-2-methoxyphenyl]-2-methylguanidine
CID 67753546
[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111201807
N'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide
CID 77065748
6-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-N,N-dimethylpyrazin-2-amine
CID 56708628
2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenol
CID 82979671
2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methylquinoline
CID 56722322

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine?
The IUPAC name of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine (CID 67751730) is 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine?
The canonical SMILES for 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine is C/N=C(\N)N(c1cc(CN2CCCC2)ccc1OC)c1occ2ccccc12.
What is the InChIKey of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine?
The InChIKey is AOFWQTHPBXVCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-24-22(23)26(21-18-8-4-3-7-17(18)15-28-21)19-13-16(9-10-20(19)27-2)14-25-11-5-6-12-25/h3-4,7-10,13,15H,5-6,11-12,14H2,1-2H3,(H2,23,24).
What are the key properties of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine?
1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine has a molecular weight of 378.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine is sourced from PubChem (CID 67751730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).