1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

C25H31IN4O2 — CID 111588892

IUPAC1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C)c(OC)c1)NCc1ccc(Cn2ccccc2=O)cc1.I
InChIInChI=1S/C25H30N4O2.HI/c1-19-7-8-20(16-23(19)31-3)13-14-27-25(26-2)28-17-21-9-11-22(12-10-21)18-29-15-5-4-6-24(29)30;/h4-12,15-16H,13-14,17-18H2,1-3H3,(H2,26,27,28);1H
InChIKeyCQPDYOMZRUEAKI-UHFFFAOYSA-N
MW546.45 g/mol
LogP3.74
Rot. Bonds8

About 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111588892) has the molecular formula C25H31IN4O2 and a molecular weight of 546.45 g/mol. Its IUPAC name is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111588892
Molecular FormulaC25H31IN4O2
Molecular Weight546.45 g/mol
Exact Mass546.15
IUPAC Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C)c(OC)c1)NCc1ccc(Cn2ccccc2=O)cc1.I
InChIInChI=1S/C25H30N4O2.HI/c1-19-7-8-20(16-23(19)31-3)13-14-27-25(26-2)28-17-21-9-11-22(12-10-21)18-29-15-5-4-6-24(29)30;/h4-12,15-16H,13-14,17-18H2,1-3H3,(H2,26,27,28);1H
InChIKeyCQPDYOMZRUEAKI-UHFFFAOYSA-N
XLogP3.74
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.45
LogP ≤ 53.74
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-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111388573
1-(3-methoxypropyl)-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110973334
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668622
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111938024
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191607
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863406
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589518
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111588890
methyl N-[4-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111589499
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111589183
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111590027
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111589190

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111588892) is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(C)c(OC)c1)NCc1ccc(Cn2ccccc2=O)cc1.I.
What is the InChIKey of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CQPDYOMZRUEAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2.HI/c1-19-7-8-20(16-23(19)31-3)13-14-27-25(26-2)28-17-21-9-11-22(12-10-21)18-29-15-5-4-6-24(29)30;/h4-12,15-16H,13-14,17-18H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 546.45 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111588892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).