1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

C18H20N4O3 — CID 111948865

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])NCC1Cc2ccccc2O1
InChIInChI=1S/C18H20N4O3/c1-19-18(20-11-14-7-2-4-8-16(14)22(23)24)21-12-15-10-13-6-3-5-9-17(13)25-15/h2-9,15H,10-12H2,1H3,(H2,19,20,21)
InChIKeyHAFCWELRIFQUHO-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.26
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111948865) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
PubChem CID111948865
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])NCC1Cc2ccccc2O1
InChIInChI=1S/C18H20N4O3/c1-19-18(20-11-14-7-2-4-8-16(14)22(23)24)21-12-15-10-13-6-3-5-9-17(13)25-15/h2-9,15H,10-12H2,1H3,(H2,19,20,21)
InChIKeyHAFCWELRIFQUHO-UHFFFAOYSA-N
XLogP2.26
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]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

N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928524
1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867693
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111949649
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233084
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111950250
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111950358
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124909
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide
CID 51938161
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110940538
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide
CID 99628312
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111948873
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111950398

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (CID 111948865) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is C/N=C(\NCc1ccccc1[N+](=O)[O-])NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is HAFCWELRIFQUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-19-18(20-11-14-7-2-4-8-16(14)22(23)24)21-12-15-10-13-6-3-5-9-17(13)25-15/h2-9,15H,10-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 340.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111948865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).