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

C22H29ClN4O2 — CID 111805788

IUPAC2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2CCN(Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C22H29ClN4O2/c1-28-18-7-8-21(29-2)20(13-18)26-22(24)25-14-16-9-11-27(12-10-16)15-17-5-3-4-6-19(17)23/h3-8,13,16H,9-12,14-15H2,1-2H3,(H3,24,25,26)
InChIKeyKWWBVCXZAYRWAK-UHFFFAOYSA-N
MW416.95 g/mol
LogP4.00
Rot. Bonds7

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

2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine (PubChem CID 111805788) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine
PubChem CID111805788
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2CCN(Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C22H29ClN4O2/c1-28-18-7-8-21(29-2)20(13-18)26-22(24)25-14-16-9-11-27(12-10-16)15-17-5-3-4-6-19(17)23/h3-8,13,16H,9-12,14-15H2,1-2H3,(H3,24,25,26)
InChIKeyKWWBVCXZAYRWAK-UHFFFAOYSA-N
XLogP4.00
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.00
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-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084546
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111805773
1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111084457
1-(2,5-dimethoxyphenyl)-2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047075
1-(2,5-dimethoxyphenyl)-2-[(4-ethylcyclohexyl)methyl]guanidine
CID 111076580
1-(2,5-dimethoxyphenyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065745
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111805753
1-(2,5-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111033263
1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111107690
1-(2-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 75419855
1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056693
1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111084519

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine (CID 111805788) is 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine is COc1ccc(OC)c(N/C(N)=N/CC2CCN(Cc3ccccc3Cl)CC2)c1.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine?
The InChIKey is KWWBVCXZAYRWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-28-18-7-8-21(29-2)20(13-18)26-22(24)25-14-16-9-11-27(12-10-16)15-17-5-3-4-6-19(17)23/h3-8,13,16H,9-12,14-15H2,1-2H3,(H3,24,25,26).
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine?
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine has a molecular weight of 416.95 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111805788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).