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

C23H30N6OS — CID 67512231

IUPAC2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]guanidine
SMILESCN1CCC(OC(c2cccc(SCCN=C(N)N)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C23H30N6OS/c1-29-12-9-17(10-13-29)30-21(22-27-19-7-2-3-8-20(19)28-22)16-5-4-6-18(15-16)31-14-11-26-23(24)25/h2-8,15,17,21H,9-14H2,1H3,(H,27,28)(H4,24,25,26)
InChIKeyXYYGRIXXDGCCQJ-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.13
Rot. Bonds8

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

2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]guanidine (PubChem CID 67512231) has the molecular formula C23H30N6OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]guanidine.

Molecular Properties

Compound Name2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]guanidine
PubChem CID67512231
Molecular FormulaC23H30N6OS
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC Name2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]guanidine
SMILESCN1CCC(OC(c2cccc(SCCN=C(N)N)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C23H30N6OS/c1-29-12-9-17(10-13-29)30-21(22-27-19-7-2-3-8-20(19)28-22)16-5-4-6-18(15-16)31-14-11-26-23(24)25/h2-8,15,17,21H,9-14H2,1H3,(H,27,28)(H4,24,25,26)
InChIKeyXYYGRIXXDGCCQJ-UHFFFAOYSA-N
XLogP3.13
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.13
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]guanidine?
The IUPAC name of 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]guanidine (CID 67512231) is 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]guanidine.
What is the SMILES notation for 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]guanidine?
The canonical SMILES for 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]guanidine is CN1CCC(OC(c2cccc(SCCN=C(N)N)c2)c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]guanidine?
The InChIKey is XYYGRIXXDGCCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6OS/c1-29-12-9-17(10-13-29)30-21(22-27-19-7-2-3-8-20(19)28-22)16-5-4-6-18(15-16)31-14-11-26-23(24)25/h2-8,15,17,21H,9-14H2,1H3,(H,27,28)(H4,24,25,26).
What are the key properties of 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]guanidine?
2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]guanidine has a molecular weight of 438.60 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]guanidine is sourced from PubChem (CID 67512231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).