1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

C23H32N4O2 — CID 111047020

IUPAC1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(CN3CCC(C)CC3)cc2)cc1OC
InChIInChI=1S/C23H32N4O2/c1-17-10-12-27(13-11-17)16-19-6-4-18(5-7-19)15-25-23(24)26-20-8-9-21(28-2)22(14-20)29-3/h4-9,14,17H,10-13,15-16H2,1-3H3,(H3,24,25,26)
InChIKeyHLLGIGJKMBIVAZ-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.86
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111047020) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111047020
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(CN3CCC(C)CC3)cc2)cc1OC
InChIInChI=1S/C23H32N4O2/c1-17-10-12-27(13-11-17)16-19-6-4-18(5-7-19)15-25-23(24)26-20-8-9-21(28-2)22(14-20)29-3/h4-9,14,17H,10-13,15-16H2,1-3H3,(H3,24,25,26)
InChIKeyHLLGIGJKMBIVAZ-UHFFFAOYSA-N
XLogP3.86
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.86
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

2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111087128
1-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033522
1-(3,4-dimethoxyphenyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111059687
1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033549
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111751974
1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035312
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467
1-(cyclobutylmethyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047028
2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111053542
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111803748
1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111805905
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111087103

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111047020) is 1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is COc1ccc(N/C(N)=N/Cc2ccc(CN3CCC(C)CC3)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is HLLGIGJKMBIVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17-10-12-27(13-11-17)16-19-6-4-18(5-7-19)15-25-23(24)26-20-8-9-21(28-2)22(14-20)29-3/h4-9,14,17H,10-13,15-16H2,1-3H3,(H3,24,25,26).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 396.54 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111047020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).