1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine

C23H30N4O2 — CID 111950229

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCC1CCN(c2ccccc2OC)C1)NCC1Cc2ccccc2O1
InChIInChI=1S/C23H30N4O2/c1-24-23(26-15-19-13-18-7-3-5-9-21(18)29-19)25-14-17-11-12-27(16-17)20-8-4-6-10-22(20)28-2/h3-10,17,19H,11-16H2,1-2H3,(H2,24,25,26)
InChIKeyRNXGLMQSEHPTRK-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.69
Rot. Bonds6

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine (PubChem CID 111950229) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
PubChem CID111950229
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCC1CCN(c2ccccc2OC)C1)NCC1Cc2ccccc2O1
InChIInChI=1S/C23H30N4O2/c1-24-23(26-15-19-13-18-7-3-5-9-21(18)29-19)25-14-17-11-12-27(16-17)20-8-4-6-10-22(20)28-2/h3-10,17,19H,11-16H2,1-2H3,(H2,24,25,26)
InChIKeyRNXGLMQSEHPTRK-UHFFFAOYSA-N
XLogP2.69
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.69
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-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948607
1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111340182
1-[(4-fluorophenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111231018
1-[(2,4-dimethylphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111938533
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855682
1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111249095
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111577605
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420847
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673743
1-[2-(2-fluorophenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111362446
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202607
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191233

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine (CID 111950229) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine is C/N=C(\NCC1CCN(c2ccccc2OC)C1)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The InChIKey is RNXGLMQSEHPTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-24-23(26-15-19-13-18-7-3-5-9-21(18)29-19)25-14-17-11-12-27(16-17)20-8-4-6-10-22(20)28-2/h3-10,17,19H,11-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine has a molecular weight of 394.52 g/mol, XLogP of 2.69, 6 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-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111950229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).