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

C21H30IN5O2 — CID 111201127

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCCC2)nc1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C21H29N5O2.HI/c1-22-21(24-13-16-6-8-18(27-2)19(12-16)28-3)25-15-17-7-9-20(23-14-17)26-10-4-5-11-26;/h6-9,12,14H,4-5,10-11,13,15H2,1-3H3,(H2,22,24,25);1H
InChIKeyPCDXYMVLHFHFAB-UHFFFAOYSA-N
MW511.41 g/mol
LogP3.18
Rot. Bonds7

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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111201127) has the molecular formula C21H30IN5O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111201127
Molecular FormulaC21H30IN5O2
Molecular Weight511.41 g/mol
Exact Mass511.14
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCCC2)nc1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C21H29N5O2.HI/c1-22-21(24-13-16-6-8-18(27-2)19(12-16)28-3)25-15-17-7-9-20(23-14-17)26-10-4-5-11-26;/h6-9,12,14H,4-5,10-11,13,15H2,1-3H3,(H2,22,24,25);1H
InChIKeyPCDXYMVLHFHFAB-UHFFFAOYSA-N
XLogP3.18
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 53.18
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111216238
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377430
1,2-dimethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110914853
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111843418
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973167
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111710166
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110964182
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111201807
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111564647
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125338
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111197745
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111201850

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111201127) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCCC2)nc1)NCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is PCDXYMVLHFHFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.HI/c1-22-21(24-13-16-6-8-18(27-2)19(12-16)28-3)25-15-17-7-9-20(23-14-17)26-10-4-5-11-26;/h6-9,12,14H,4-5,10-11,13,15H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 511.41 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111201127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).