1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine

C23H32N6 — CID 111011147

IUPAC1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESCCN(CC)C(CN/C(=N\C)NCc1nc2ccccc2n1C)c1ccccc1
InChIInChI=1S/C23H32N6/c1-5-29(6-2)21(18-12-8-7-9-13-18)16-25-23(24-3)26-17-22-27-19-14-10-11-15-20(19)28(22)4/h7-15,21H,5-6,16-17H2,1-4H3,(H2,24,25,26)
InChIKeyAPVHOHRFVUQOOP-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.32
Rot. Bonds8

About 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine

1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine (PubChem CID 111011147) has the molecular formula C23H32N6 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
PubChem CID111011147
Molecular FormulaC23H32N6
Molecular Weight392.55 g/mol
Exact Mass392.27
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESCCN(CC)C(CN/C(=N\C)NCc1nc2ccccc2n1C)c1ccccc1
InChIInChI=1S/C23H32N6/c1-5-29(6-2)21(18-12-8-7-9-13-18)16-25-23(24-3)26-17-22-27-19-14-10-11-15-20(19)28(22)4/h7-15,21H,5-6,16-17H2,1-4H3,(H2,24,25,26)
InChIKeyAPVHOHRFVUQOOP-UHFFFAOYSA-N
XLogP3.32
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylbenzimidazol-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227832
1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 110954297
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111248391
1-(2-ethoxyethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111894195
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006200
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703049
1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 110975947
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952181
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111011131
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360546
1-[(1-benzylimidazol-2-yl)methyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine
CID 111791378
1-[2-(diethylamino)-2-phenylethyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109401020

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine (CID 111011147) is 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine is CCN(CC)C(CN/C(=N\C)NCc1nc2ccccc2n1C)c1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The InChIKey is APVHOHRFVUQOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6/c1-5-29(6-2)21(18-12-8-7-9-13-18)16-25-23(24-3)26-17-22-27-19-14-10-11-15-20(19)28(22)4/h7-15,21H,5-6,16-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine has a molecular weight of 392.55 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111011147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).