2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine

C22H36N6O — CID 111935259

IUPAC2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESC/N=C(/NCCn1c(C)nc2ccccc21)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C22H36N6O/c1-17(2)15-19(27-11-13-29-14-12-27)16-25-22(23-4)24-9-10-28-18(3)26-20-7-5-6-8-21(20)28/h5-8,17,19H,9-16H2,1-4H3,(H2,23,24,25)
InChIKeyYVMOIQFIGAKLPH-UHFFFAOYSA-N
MW400.57 g/mol
LogP2.26
Rot. Bonds8

About 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine

2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine (PubChem CID 111935259) has the molecular formula C22H36N6O and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
PubChem CID111935259
Molecular FormulaC22H36N6O
Molecular Weight400.57 g/mol
Exact Mass400.30
IUPAC Name2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESC/N=C(/NCCn1c(C)nc2ccccc21)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C22H36N6O/c1-17(2)15-19(27-11-13-29-14-12-27)16-25-22(23-4)24-9-10-28-18(3)26-20-7-5-6-8-21(20)28/h5-8,17,19H,9-16H2,1-4H3,(H2,23,24,25)
InChIKeyYVMOIQFIGAKLPH-UHFFFAOYSA-N
XLogP2.26
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178831
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111942807
1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110944738
1-benzyl-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110954790
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111935610
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006584
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936106
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350301
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318625
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111280305
2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(2-morpholin-4-ylethyl)guanidine
CID 111042287
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-methylsulfanylethyl)guanidine
CID 111345121

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine (CID 111935259) is 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine is C/N=C(/NCCn1c(C)nc2ccccc21)NCC(CC(C)C)N1CCOCC1.
What is the InChIKey of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The InChIKey is YVMOIQFIGAKLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O/c1-17(2)15-19(27-11-13-29-14-12-27)16-25-22(23-4)24-9-10-28-18(3)26-20-7-5-6-8-21(20)28/h5-8,17,19H,9-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine has a molecular weight of 400.57 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine is sourced from PubChem (CID 111935259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).