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

C44H54N8O5 — CID 67751731

IUPACbis(1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine);hydrate
SMILESC/N=C(\N)N(c1cc(CN2CCCC2)ccc1OC)c1occ2ccccc12.C/N=C(\N)N(c1cc(CN2CCCC2)ccc1OC)c1occ2ccccc12.O
InChIInChI=1S/2C22H26N4O2.H2O/c2*1-24-22(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;/h2*3-4,7-10,13,15H,5-6,11-12,14H2,1-2H3,(H2,23,24);1H2
InChIKeyCFLCODSAPJRZDI-UHFFFAOYSA-N
MW774.97 g/mol
LogP7.41
Rot. Bonds10

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

bis(1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine);hydrate (PubChem CID 67751731) has the molecular formula C44H54N8O5 and a molecular weight of 774.97 g/mol. Its IUPAC name is bis(1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine);hydrate.

Molecular Properties

Compound Namebis(1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine);hydrate
PubChem CID67751731
Molecular FormulaC44H54N8O5
Molecular Weight774.97 g/mol
Exact Mass774.42
IUPAC Namebis(1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine);hydrate
SMILESC/N=C(\N)N(c1cc(CN2CCCC2)ccc1OC)c1occ2ccccc12.C/N=C(\N)N(c1cc(CN2CCCC2)ccc1OC)c1occ2ccccc12.O
InChIInChI=1S/2C22H26N4O2.H2O/c2*1-24-22(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;/h2*3-4,7-10,13,15H,5-6,11-12,14H2,1-2H3,(H2,23,24);1H2
InChIKeyCFLCODSAPJRZDI-UHFFFAOYSA-N
XLogP7.41
TPSA165.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.97
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine
CID 67751730
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-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenol
CID 82979671

Frequently Asked Questions

What is the IUPAC name of bis(1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine);hydrate?
The IUPAC name of bis(1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine);hydrate (CID 67751731) is bis(1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine);hydrate.
What is the SMILES notation for bis(1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine);hydrate?
The canonical SMILES for bis(1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine);hydrate is C/N=C(\N)N(c1cc(CN2CCCC2)ccc1OC)c1occ2ccccc12.C/N=C(\N)N(c1cc(CN2CCCC2)ccc1OC)c1occ2ccccc12.O.
What is the InChIKey of bis(1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine);hydrate?
The InChIKey is CFLCODSAPJRZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H26N4O2.H2O/c2*1-24-22(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;/h2*3-4,7-10,13,15H,5-6,11-12,14H2,1-2H3,(H2,23,24);1H2.
What are the key properties of bis(1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine);hydrate?
bis(1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine);hydrate has a molecular weight of 774.97 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine);hydrate is sourced from PubChem (CID 67751731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).