1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

C22H28N4O3 — CID 111036766

IUPAC1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2ccc(C(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C22H28N4O3/c1-28-18-10-11-20(29-2)19(14-18)25-22(23)24-15-16-6-8-17(9-7-16)21(27)26-12-4-3-5-13-26/h6-11,14H,3-5,12-13,15H2,1-2H3,(H3,23,24,25)
InChIKeyITQDUEPEOVYVJW-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.26
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111036766) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111036766
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2ccc(C(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C22H28N4O3/c1-28-18-10-11-20(29-2)19(14-18)25-22(23)24-15-16-6-8-17(9-7-16)21(27)26-12-4-3-5-13-26/h6-11,14H,3-5,12-13,15H2,1-2H3,(H3,23,24,25)
InChIKeyITQDUEPEOVYVJW-UHFFFAOYSA-N
XLogP3.26
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.26
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'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058327
1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053856
1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
CID 111069416
1-(2,5-dimethoxyphenyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047419
2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036755
1-(2,5-dimethoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119120385
N-[5-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]-2-pyridinyl]acetamide
CID 166229134
N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111044906
N-(2,5-dimethoxyphenyl)-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102951
1-(2,5-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)guanidine
CID 119121281
1-(2,5-dimethoxyphenyl)-2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047353
2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine
CID 122096895

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (CID 111036766) is 1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is COc1ccc(OC)c(N/C(N)=N/Cc2ccc(C(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is ITQDUEPEOVYVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-28-18-10-11-20(29-2)19(14-18)25-22(23)24-15-16-6-8-17(9-7-16)21(27)26-12-4-3-5-13-26/h6-11,14H,3-5,12-13,15H2,1-2H3,(H3,23,24,25).
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 396.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111036766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).