2-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine

C24H26N6 — CID 57353010

IUPAC2-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine
SMILESCc1cc(N(C(N)=Nc2nc3ccccc3[nH]2)C2CCCCC2)c2ccccc2n1
InChIInChI=1S/C24H26N6/c1-16-15-22(18-11-5-6-12-19(18)26-16)30(17-9-3-2-4-10-17)23(25)29-24-27-20-13-7-8-14-21(20)28-24/h5-8,11-15,17H,2-4,9-10H2,1H3,(H3,25,27,28,29)
InChIKeySPGRNJRSXQOJED-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.21
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine

2-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine (PubChem CID 57353010) has the molecular formula C24H26N6 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine
PubChem CID57353010
Molecular FormulaC24H26N6
Molecular Weight398.51 g/mol
Exact Mass398.22
IUPAC Name2-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine
SMILESCc1cc(N(C(N)=Nc2nc3ccccc3[nH]2)C2CCCCC2)c2ccccc2n1
InChIInChI=1S/C24H26N6/c1-16-15-22(18-11-5-6-12-19(18)26-16)30(17-9-3-2-4-10-17)23(25)29-24-27-20-13-7-8-14-21(20)28-24/h5-8,11-15,17H,2-4,9-10H2,1H3,(H3,25,27,28,29)
InChIKeySPGRNJRSXQOJED-UHFFFAOYSA-N
XLogP5.21
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine (CID 57353010) is 2-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine is Cc1cc(N(C(N)=Nc2nc3ccccc3[nH]2)C2CCCCC2)c2ccccc2n1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine?
The InChIKey is SPGRNJRSXQOJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6/c1-16-15-22(18-11-5-6-12-19(18)26-16)30(17-9-3-2-4-10-17)23(25)29-24-27-20-13-7-8-14-21(20)28-24/h5-8,11-15,17H,2-4,9-10H2,1H3,(H3,25,27,28,29).
What are the key properties of 2-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine?
2-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine has a molecular weight of 398.51 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine is sourced from PubChem (CID 57353010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).