1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine

C22H29N3O4 — CID 111949521

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1OC)NCC1Cc2ccccc2O1
InChIInChI=1S/C22H29N3O4/c1-23-22(25-14-17-13-16-7-5-6-8-18(16)29-17)24-12-11-15-9-10-19(26-2)21(28-4)20(15)27-3/h5-10,17H,11-14H2,1-4H3,(H2,23,24,25)
InChIKeyIERLPIPKMLSMRK-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.42
Rot. Bonds8

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111949521) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
PubChem CID111949521
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1OC)NCC1Cc2ccccc2O1
InChIInChI=1S/C22H29N3O4/c1-23-22(25-14-17-13-16-7-5-6-8-18(16)29-17)24-12-11-15-9-10-19(26-2)21(28-4)20(15)27-3/h5-10,17H,11-14H2,1-4H3,(H2,23,24,25)
InChIKeyIERLPIPKMLSMRK-UHFFFAOYSA-N
XLogP2.42
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.42
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'}

Analyze 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110940538
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202607
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928524
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111948932
1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111950470
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111950588
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
CID 111380073
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111653117
1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111949538
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111882700
2-methyl-1-(3-methylbutyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110977133
2-methyl-1-(2-methylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111180367

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 111949521) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is C/N=C(\NCCc1ccc(OC)c(OC)c1OC)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is IERLPIPKMLSMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-23-22(25-14-17-13-16-7-5-6-8-18(16)29-17)24-12-11-15-9-10-19(26-2)21(28-4)20(15)27-3/h5-10,17H,11-14H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 399.49 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111949521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).