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

C22H34N6O — CID 111004121

IUPAC2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESC/N=C(/NCc1nc2ccccc2n1C)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C22H34N6O/c1-23-21(24-16-20-26-18-8-4-5-9-19(18)27(20)2)25-17-22(10-6-3-7-11-22)28-12-14-29-15-13-28/h4-5,8-9H,3,6-7,10-17H2,1-2H3,(H2,23,24,25)
InChIKeyQDDCVRPPMHQPIG-UHFFFAOYSA-N
MW398.56 g/mol
LogP2.27
Rot. Bonds5

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

2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111004121) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111004121
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESC/N=C(/NCc1nc2ccccc2n1C)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C22H34N6O/c1-23-21(24-16-20-26-18-8-4-5-9-19(18)27(20)2)25-17-22(10-6-3-7-11-22)28-12-14-29-15-13-28/h4-5,8-9H,3,6-7,10-17H2,1-2H3,(H2,23,24,25)
InChIKeyQDDCVRPPMHQPIG-UHFFFAOYSA-N
XLogP2.27
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 52.27
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-[(1-methylpyrrol-3-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111966741
2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111771490
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004328
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111003831
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111003487
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004466
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 110954297
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139817
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003169
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227832
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111004365

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (CID 111004121) is 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is C/N=C(/NCc1nc2ccccc2n1C)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is QDDCVRPPMHQPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-23-21(24-16-20-26-18-8-4-5-9-19(18)27(20)2)25-17-22(10-6-3-7-11-22)28-12-14-29-15-13-28/h4-5,8-9H,3,6-7,10-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 398.56 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111004121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).