1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine

C18H22N4O2 — CID 111949649

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccnc1OC)NCC1Cc2ccccc2O1
InChIInChI=1S/C18H22N4O2/c1-19-18(21-11-14-7-5-9-20-17(14)23-2)22-12-15-10-13-6-3-4-8-16(13)24-15/h3-9,15H,10-12H2,1-2H3,(H2,19,21,22)
InChIKeyDDQMBXRLSKPPGN-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.76
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine (PubChem CID 111949649) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
PubChem CID111949649
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccnc1OC)NCC1Cc2ccccc2O1
InChIInChI=1S/C18H22N4O2/c1-19-18(21-11-14-7-5-9-20-17(14)23-2)22-12-15-10-13-6-3-4-8-16(13)24-15/h3-9,15H,10-12H2,1-2H3,(H2,19,21,22)
InChIKeyDDQMBXRLSKPPGN-UHFFFAOYSA-N
XLogP1.76
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.76
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'}

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Related Compounds

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)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111949655
1-(cyclopropylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111867444
1-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111949099
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111950358
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-(2-methoxy-3-pyridinyl)urea
CID 51116674
1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2-propan-2-yloxy-3-pyridinyl)methyl]urea
CID 94215493
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360086
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111948865
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine (CID 111949649) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine is C/N=C(\NCc1cccnc1OC)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is DDQMBXRLSKPPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-19-18(21-11-14-7-5-9-20-17(14)23-2)22-12-15-10-13-6-3-4-8-16(13)24-15/h3-9,15H,10-12H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 326.40 g/mol, XLogP of 1.76, 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)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111949649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).