2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine

C24H33N7O — CID 111352052

IUPAC2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccc(N2CCOC(C)C2)nc1
InChIInChI=1S/C24H33N7O/c1-18-17-30(13-14-32-18)23-10-9-20(15-27-23)16-28-24(25-3)26-11-6-12-31-19(2)29-21-7-4-5-8-22(21)31/h4-5,7-10,15,18H,6,11-14,16-17H2,1-3H3,(H2,25,26,28)
InChIKeyJVCLYNWDMKOTRH-UHFFFAOYSA-N
MW435.58 g/mol
LogP2.72
Rot. Bonds7

About 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111352052) has the molecular formula C24H33N7O and a molecular weight of 435.58 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111352052
Molecular FormulaC24H33N7O
Molecular Weight435.58 g/mol
Exact Mass435.27
IUPAC Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccc(N2CCOC(C)C2)nc1
InChIInChI=1S/C24H33N7O/c1-18-17-30(13-14-32-18)23-10-9-20(15-27-23)16-28-24(25-3)26-11-6-12-31-19(2)29-21-7-4-5-8-22(21)31/h4-5,7-10,15,18H,6,11-14,16-17H2,1-3H3,(H2,25,26,28)
InChIKeyJVCLYNWDMKOTRH-UHFFFAOYSA-N
XLogP2.72
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111149881
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352541
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111846633
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111391382
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352818
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111169501
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111796503
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111892061
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932526
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349615
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111608301
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644923

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine (CID 111352052) is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccc(N2CCOC(C)C2)nc1.
What is the InChIKey of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is JVCLYNWDMKOTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O/c1-18-17-30(13-14-32-18)23-10-9-20(15-27-23)16-28-24(25-3)26-11-6-12-31-19(2)29-21-7-4-5-8-22(21)31/h4-5,7-10,15,18H,6,11-14,16-17H2,1-3H3,(H2,25,26,28).
What are the key properties of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 435.58 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111352052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).