1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine

C22H30N4O3 — CID 111069416

IUPAC1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2ccc(N3CCC(CO)CC3)cc2)c1
InChIInChI=1S/C22H30N4O3/c1-28-19-7-8-21(29-2)20(13-19)25-22(23)24-14-16-3-5-18(6-4-16)26-11-9-17(15-27)10-12-26/h3-8,13,17,27H,9-12,14-15H2,1-2H3,(H3,23,24,25)
InChIKeyOYGZIIDFBZHRPC-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.84
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine

1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine (PubChem CID 111069416) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
PubChem CID111069416
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2ccc(N3CCC(CO)CC3)cc2)c1
InChIInChI=1S/C22H30N4O3/c1-28-19-7-8-21(29-2)20(13-19)25-22(23)24-14-16-3-5-18(6-4-16)26-11-9-17(15-27)10-12-26/h3-8,13,17,27H,9-12,14-15H2,1-2H3,(H3,23,24,25)
InChIKeyOYGZIIDFBZHRPC-UHFFFAOYSA-N
XLogP2.84
TPSA92.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065745
1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053856
1-(2,5-dimethoxyphenyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047419
1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084546
1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111036766
1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111805905
1-(2,5-dimethoxyphenyl)-2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047353
1-(2,5-dimethoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119120385
1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
CID 111069380
1-(2-methoxyphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111068454
1-(2,5-dimethoxyphenyl)-2-[(4-ethylcyclohexyl)methyl]guanidine
CID 111076580
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111812929

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine (CID 111069416) is 1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine is COc1ccc(OC)c(N/C(N)=N/Cc2ccc(N3CCC(CO)CC3)cc2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine?
The InChIKey is OYGZIIDFBZHRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-28-19-7-8-21(29-2)20(13-19)25-22(23)24-14-16-3-5-18(6-4-16)26-11-9-17(15-27)10-12-26/h3-8,13,17,27H,9-12,14-15H2,1-2H3,(H3,23,24,25).
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine?
1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine has a molecular weight of 398.51 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine is sourced from PubChem (CID 111069416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).