1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C23H34IN5O — CID 111583873

IUPAC1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ncc(C)c(OC)c1C)NCC1CCCN1Cc1ccccc1.I
InChIInChI=1S/C23H33N5O.HI/c1-17-13-25-21(18(2)22(17)29-4)15-27-23(24-3)26-14-20-11-8-12-28(20)16-19-9-6-5-7-10-19;/h5-7,9-10,13,20H,8,11-12,14-16H2,1-4H3,(H2,24,26,27);1H
InChIKeyQOMRKOLCISWPEU-UHFFFAOYSA-N
MW523.46 g/mol
LogP3.65
Rot. Bonds7

About 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111583873) has the molecular formula C23H34IN5O and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111583873
Molecular FormulaC23H34IN5O
Molecular Weight523.46 g/mol
Exact Mass523.18
IUPAC Name1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ncc(C)c(OC)c1C)NCC1CCCN1Cc1ccccc1.I
InChIInChI=1S/C23H33N5O.HI/c1-17-13-25-21(18(2)22(17)29-4)15-27-23(24-3)26-14-20-11-8-12-28(20)16-19-9-6-5-7-10-19;/h5-7,9-10,13,20H,8,11-12,14-16H2,1-4H3,(H2,24,26,27);1H
InChIKeyQOMRKOLCISWPEU-UHFFFAOYSA-N
XLogP3.65
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 53.65
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199887
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111582928
1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111583603
1-[(2-ethylphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111636280
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111583751
1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111127376
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182695
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111172215
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111583522
1-[(1-benzylpiperidin-2-yl)methyl]-2,3-dimethylguanidine
CID 110920426
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111583543

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111583873) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ncc(C)c(OC)c1C)NCC1CCCN1Cc1ccccc1.I.
What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is QOMRKOLCISWPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O.HI/c1-17-13-25-21(18(2)22(17)29-4)15-27-23(24-3)26-14-20-11-8-12-28(20)16-19-9-6-5-7-10-19;/h5-7,9-10,13,20H,8,11-12,14-16H2,1-4H3,(H2,24,26,27);1H.
What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 523.46 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111583873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).