1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

C23H30N6O — CID 111591941

IUPAC1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCc2coc(-c3ccc(C)cc3)n2)cn1
InChIInChI=1S/C23H30N6O/c1-5-29(6-2)21-12-9-18(13-25-21)14-26-23(24-4)27-15-20-16-30-22(28-20)19-10-7-17(3)8-11-19/h7-13,16H,5-6,14-15H2,1-4H3,(H2,24,26,27)
InChIKeyVIWVXYLPRHCLSM-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.76
Rot. Bonds8

About 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (PubChem CID 111591941) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
PubChem CID111591941
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCc2coc(-c3ccc(C)cc3)n2)cn1
InChIInChI=1S/C23H30N6O/c1-5-29(6-2)21-12-9-18(13-25-21)14-26-23(24-4)27-15-20-16-30-22(28-20)19-10-7-17(3)8-11-19/h7-13,16H,5-6,14-15H2,1-4H3,(H2,24,26,27)
InChIKeyVIWVXYLPRHCLSM-UHFFFAOYSA-N
XLogP3.76
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.76
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

1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591379
1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952107
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590235
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592109
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111592113
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111590274
2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111590161
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590173
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939102
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592127
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111591021
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620572

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The IUPAC name of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (CID 111591941) is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The canonical SMILES for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is CCN(CC)c1ccc(CN/C(=N/C)NCc2coc(-c3ccc(C)cc3)n2)cn1.
What is the InChIKey of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The InChIKey is VIWVXYLPRHCLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-5-29(6-2)21-12-9-18(13-25-21)14-26-23(24-4)27-15-20-16-30-22(28-20)19-10-7-17(3)8-11-19/h7-13,16H,5-6,14-15H2,1-4H3,(H2,24,26,27).
What are the key properties of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine has a molecular weight of 406.53 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is sourced from PubChem (CID 111591941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).