1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

C26H37N3O3 — CID 111619782

IUPAC1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESC/N=C(/NCCCc1ccc(OC)c(OC)c1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C26H37N3O3/c1-19-9-12-21(13-10-19)25-22(8-6-16-32-25)18-29-26(27-2)28-15-5-7-20-11-14-23(30-3)24(17-20)31-4/h9-14,17,22,25H,5-8,15-16,18H2,1-4H3,(H2,27,28,29)
InChIKeyVAGVPNKTLPFOCN-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.28
Rot. Bonds9

About 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (PubChem CID 111619782) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
PubChem CID111619782
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESC/N=C(/NCCCc1ccc(OC)c(OC)c1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C26H37N3O3/c1-19-9-12-21(13-10-19)25-22(8-6-16-32-25)18-29-26(27-2)28-15-5-7-20-11-14-23(30-3)24(17-20)31-4/h9-14,17,22,25H,5-8,15-16,18H2,1-4H3,(H2,27,28,29)
InChIKeyVAGVPNKTLPFOCN-UHFFFAOYSA-N
XLogP4.28
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619817
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620386
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620385
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620168
1-(3-anilinopropyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620306
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619887
N-[4-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111620772
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
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]-3-(2-phenoxyethyl)guanidine
CID 111620524
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987232
tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111620731

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (CID 111619782) is 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is C/N=C(/NCCCc1ccc(OC)c(OC)c1)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The InChIKey is VAGVPNKTLPFOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-19-9-12-21(13-10-19)25-22(8-6-16-32-25)18-29-26(27-2)28-15-5-7-20-11-14-23(30-3)24(17-20)31-4/h9-14,17,22,25H,5-8,15-16,18H2,1-4H3,(H2,27,28,29).
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine has a molecular weight of 439.60 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is sourced from PubChem (CID 111619782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).