2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

C21H29N5O2 — CID 110026821

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCc2ccc(C)nc2N2CCCC2)cc1OC
InChIInChI=1S/C21H29N5O2/c1-15-6-8-17(20(25-15)26-10-4-5-11-26)14-24-21(22)23-13-16-7-9-18(27-2)19(12-16)28-3/h6-9,12H,4-5,10-11,13-14H2,1-3H3,(H3,22,23,24)
InChIKeyVQQUYCDBKPEHSP-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.61
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 110026821) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
PubChem CID110026821
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCc2ccc(C)nc2N2CCCC2)cc1OC
InChIInChI=1S/C21H29N5O2/c1-15-6-8-17(20(25-15)26-10-4-5-11-26)14-24-21(22)23-13-16-7-9-18(27-2)19(12-16)28-3/h6-9,12H,4-5,10-11,13-14H2,1-3H3,(H3,22,23,24)
InChIKeyVQQUYCDBKPEHSP-UHFFFAOYSA-N
XLogP2.61
TPSA85.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.61
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'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041440
2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-propylguanidine;hydroiodide
CID 110026892
2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062702
1-(2-methylprop-2-enyl)-2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110026902
2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111805911
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053496
1-[(2-cyclopentyloxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111049398
1-(3-methoxyphenyl)-2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110026909
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792
1-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111801026
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111056792
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111811404

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 110026821) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is COc1ccc(C/N=C(\N)NCc2ccc(C)nc2N2CCCC2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is VQQUYCDBKPEHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15-6-8-17(20(25-15)26-10-4-5-11-26)14-24-21(22)23-13-16-7-9-18(27-2)19(12-16)28-3/h6-9,12H,4-5,10-11,13-14H2,1-3H3,(H3,22,23,24).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 383.50 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 110026821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).