2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine

C25H30N6O — CID 67512103

IUPAC2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine
SMILESCN1CCC(OC(c2cccc(C#CCCN=C(N)N)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H30N6O/c1-31-15-12-20(13-16-31)32-23(24-29-21-10-2-3-11-22(21)30-24)19-9-6-8-18(17-19)7-4-5-14-28-25(26)27/h2-3,6,8-11,17,20,23H,5,12-16H2,1H3,(H,29,30)(H4,26,27,28)
InChIKeyVPPTUBIYXARTBR-UHFFFAOYSA-N
MW430.56 g/mol
LogP2.78
Rot. Bonds6

About 2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine

2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine (PubChem CID 67512103) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine.

Molecular Properties

Compound Name2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine
PubChem CID67512103
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine
SMILESCN1CCC(OC(c2cccc(C#CCCN=C(N)N)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H30N6O/c1-31-15-12-20(13-16-31)32-23(24-29-21-10-2-3-11-22(21)30-24)19-9-6-8-18(17-19)7-4-5-14-28-25(26)27/h2-3,6,8-11,17,20,23H,5,12-16H2,1H3,(H,29,30)(H4,26,27,28)
InChIKeyVPPTUBIYXARTBR-UHFFFAOYSA-N
XLogP2.78
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine
CID 67512169
2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine
CID 67513044
2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enyl]guanidine
CID 66835847
2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine
CID 150785328
2-[[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methoxy]-2-oxoacetic acid
CID 66836153
5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine
CID 66836172
3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine
CID 67512767
4-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenol
CID 66836297
2-[(1-methylpiperidin-4-yl)oxy-(3-pyridin-3-ylphenyl)methyl]-1H-benzimidazole
CID 56948240
2-[(3-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 66836132
2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512953
2-[1,3-benzodioxol-5-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512834

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine?
The IUPAC name of 2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine (CID 67512103) is 2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine.
What is the SMILES notation for 2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine?
The canonical SMILES for 2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine is CN1CCC(OC(c2cccc(C#CCCN=C(N)N)c2)c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine?
The InChIKey is VPPTUBIYXARTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O/c1-31-15-12-20(13-16-31)32-23(24-29-21-10-2-3-11-22(21)30-24)19-9-6-8-18(17-19)7-4-5-14-28-25(26)27/h2-3,6,8-11,17,20,23H,5,12-16H2,1H3,(H,29,30)(H4,26,27,28).
What are the key properties of 2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine?
2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine has a molecular weight of 430.56 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine is sourced from PubChem (CID 67512103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).