1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

C23H33N5O — CID 109403939

IUPAC1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(N(C)C)n1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C23H33N5O/c1-17-10-12-18(13-11-17)22-19(7-6-14-29-22)15-25-23(24-2)26-16-20-8-5-9-21(27-20)28(3)4/h5,8-13,19,22H,6-7,14-16H2,1-4H3,(H2,24,25,26)
InChIKeyITIIZRCBNSHWKN-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.29
Rot. Bonds6

About 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (PubChem CID 109403939) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
PubChem CID109403939
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(N(C)C)n1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C23H33N5O/c1-17-10-12-18(13-11-17)22-19(7-6-14-29-22)15-25-23(24-2)26-16-20-8-5-9-21(27-20)28(3)4/h5,8-13,19,22H,6-7,14-16H2,1-4H3,(H2,24,25,26)
InChIKeyITIIZRCBNSHWKN-UHFFFAOYSA-N
XLogP3.29
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.29
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

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619545
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620572
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620244
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111620020
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111620183
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111619624
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478573
1-(1H-indol-2-ylmethyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619964
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987232
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111620505
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111620525

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (CID 109403939) is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The canonical SMILES for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is C/N=C(\NCc1cccc(N(C)C)n1)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The InChIKey is ITIIZRCBNSHWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-17-10-12-18(13-11-17)22-19(7-6-14-29-22)15-25-23(24-2)26-16-20-8-5-9-21(27-20)28(3)4/h5,8-13,19,22H,6-7,14-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine has a molecular weight of 395.55 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is sourced from PubChem (CID 109403939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).