1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine

C21H33N3O — CID 109497344

IUPAC1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C21H33N3O/c1-5-6-7-14-24(4)21(22-3)23-16-19-9-8-15-25-20(19)18-12-10-17(2)11-13-18/h5,10-13,19-20H,1,6-9,14-16H2,2-4H3,(H,22,23)
InChIKeyKGQSNYYANZPIJN-UHFFFAOYSA-N
MW343.52 g/mol
LogP3.94
Rot. Bonds7

About 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine

1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine (PubChem CID 109497344) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine
PubChem CID109497344
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C21H33N3O/c1-5-6-7-14-24(4)21(22-3)23-16-19-9-8-15-25-20(19)18-12-10-17(2)11-13-18/h5,10-13,19-20H,1,6-9,14-16H2,2-4H3,(H,22,23)
InChIKeyKGQSNYYANZPIJN-UHFFFAOYSA-N
XLogP3.94
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497838
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478573
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422105
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
1,2-dimethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1-pent-4-enylguanidine
CID 109496278
tert-butyl N-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111620518
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620244
1-(3-anilinopropyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620306
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 109424507
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111619624
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620039
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 109403939

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine?
The IUPAC name of 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine (CID 109497344) is 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine.
What is the SMILES notation for 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine?
The canonical SMILES for 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine?
The InChIKey is KGQSNYYANZPIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-5-6-7-14-24(4)21(22-3)23-16-19-9-8-15-25-20(19)18-12-10-17(2)11-13-18/h5,10-13,19-20H,1,6-9,14-16H2,2-4H3,(H,22,23).
What are the key properties of 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine?
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine has a molecular weight of 343.52 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine is sourced from PubChem (CID 109497344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).