1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate

C25H34N4O4 — CID 67751623

IUPAC1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate
SMILESC/N=C(\N)N(c1cc(CCCCN2CCOCC2)ccc1OC)c1occ2ccccc12.O
InChIInChI=1S/C25H32N4O3.H2O/c1-27-25(26)29(24-21-9-4-3-8-20(21)18-32-24)22-17-19(10-11-23(22)30-2)7-5-6-12-28-13-15-31-16-14-28;/h3-4,8-11,17-18H,5-7,12-16H2,1-2H3,(H2,26,27);1H2
InChIKeyOGJLLZLRFTXOPJ-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.35
Rot. Bonds8

About 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate

1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate (PubChem CID 67751623) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate.

Molecular Properties

Compound Name1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate
PubChem CID67751623
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate
SMILESC/N=C(\N)N(c1cc(CCCCN2CCOCC2)ccc1OC)c1occ2ccccc12.O
InChIInChI=1S/C25H32N4O3.H2O/c1-27-25(26)29(24-21-9-4-3-8-20(21)18-32-24)22-17-19(10-11-23(22)30-2)7-5-6-12-28-13-15-31-16-14-28;/h3-4,8-11,17-18H,5-7,12-16H2,1-2H3,(H2,26,27);1H2
InChIKeyOGJLLZLRFTXOPJ-UHFFFAOYSA-N
XLogP3.35
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[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
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-(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-[5-(4-cyclohexylphenyl)-2-methoxyphenyl]-2-methylguanidine
CID 67753546
1-[2-methoxy-5-(3-morpholin-4-ylpropyl)phenyl]-N,N-dimethylmethanamine
CID 170870625
4-[3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]propyl]morpholine
CID 170870160
4-[3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]propyl]morpholine
CID 170870265
4-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]morpholine
CID 170863421
4-[2-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]ethyl]morpholine
CID 170863583
4-[3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]propyl]morpholine
CID 170870151

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate?
The IUPAC name of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate (CID 67751623) is 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate.
What is the SMILES notation for 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate?
The canonical SMILES for 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate is C/N=C(\N)N(c1cc(CCCCN2CCOCC2)ccc1OC)c1occ2ccccc12.O.
What is the InChIKey of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate?
The InChIKey is OGJLLZLRFTXOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3.H2O/c1-27-25(26)29(24-21-9-4-3-8-20(21)18-32-24)22-17-19(10-11-23(22)30-2)7-5-6-12-28-13-15-31-16-14-28;/h3-4,8-11,17-18H,5-7,12-16H2,1-2H3,(H2,26,27);1H2.
What are the key properties of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate?
1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate has a molecular weight of 454.57 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate is sourced from PubChem (CID 67751623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).