1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine

C23H33N3O4 — CID 111655406

IUPAC1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCOc1cc(C)c(CN(C)/C(=N/CC2CCCO2)NCCc2ccco2)cc1OC
InChIInChI=1S/C23H33N3O4/c1-17-13-21(27-3)22(28-4)14-18(17)16-26(2)23(25-15-20-8-6-12-30-20)24-10-9-19-7-5-11-29-19/h5,7,11,13-14,20H,6,8-10,12,15-16H2,1-4H3,(H,24,25)
InChIKeyIJCHVDVPKNGOEY-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.40
Rot. Bonds9

About 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine

1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 111655406) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine
PubChem CID111655406
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCOc1cc(C)c(CN(C)/C(=N/CC2CCCO2)NCCc2ccco2)cc1OC
InChIInChI=1S/C23H33N3O4/c1-17-13-21(27-3)22(28-4)14-18(17)16-26(2)23(25-15-20-8-6-12-30-20)24-10-9-19-7-5-11-29-19/h5,7,11,13-14,20H,6,8-10,12,15-16H2,1-4H3,(H,24,25)
InChIKeyIJCHVDVPKNGOEY-UHFFFAOYSA-N
XLogP3.40
TPSA68.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
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-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
CID 136920710
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491741
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110061707
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111494562
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9054038
1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110060655
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-pentylguanidine
CID 111538242
1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine
CID 110058390
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110050428
N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111651711
3-[2-(furan-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111281190

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine (CID 111655406) is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine is COc1cc(C)c(CN(C)/C(=N/CC2CCCO2)NCCc2ccco2)cc1OC.
What is the InChIKey of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is IJCHVDVPKNGOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-17-13-21(27-3)22(28-4)14-18(17)16-26(2)23(25-15-20-8-6-12-30-20)24-10-9-19-7-5-11-29-19/h5,7,11,13-14,20H,6,8-10,12,15-16H2,1-4H3,(H,24,25).
What are the key properties of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine?
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 415.53 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111655406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).