2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine

C19H26N4O — CID 111087541

IUPAC2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine
SMILESCOc1c(C)cnc(CN/C(=N/Cc2ccccc2)N(C)C)c1C
InChIInChI=1S/C19H26N4O/c1-14-11-20-17(15(2)18(14)24-5)13-22-19(23(3)4)21-12-16-9-7-6-8-10-16/h6-11H,12-13H2,1-5H3,(H,21,22)
InChIKeyROVXTEBBNQBVAW-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.91
Rot. Bonds5

About 2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine

2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine (PubChem CID 111087541) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine
PubChem CID111087541
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine
SMILESCOc1c(C)cnc(CN/C(=N/Cc2ccccc2)N(C)C)c1C
InChIInChI=1S/C19H26N4O/c1-14-11-20-17(15(2)18(14)24-5)13-22-19(23(3)4)21-12-16-9-7-6-8-10-16/h6-11H,12-13H2,1-5H3,(H,21,22)
InChIKeyROVXTEBBNQBVAW-UHFFFAOYSA-N
XLogP2.91
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
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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Related Compounds

1-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2-dimethylguanidine
CID 110950800
1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181574
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
CID 111877573
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111172215
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199887
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
CID 111087513
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylpropan-2-amine
CID 63011439
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111087496
3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine
CID 111041651
1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377825
1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872131
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198772

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine?
The IUPAC name of 2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine (CID 111087541) is 2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine is COc1c(C)cnc(CN/C(=N/Cc2ccccc2)N(C)C)c1C.
What is the InChIKey of 2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine?
The InChIKey is ROVXTEBBNQBVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-14-11-20-17(15(2)18(14)24-5)13-22-19(23(3)4)21-12-16-9-7-6-8-10-16/h6-11H,12-13H2,1-5H3,(H,21,22).
What are the key properties of 2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine?
2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine has a molecular weight of 326.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111087541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).