2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

C22H30ClIN4O2 — CID 111805773

IUPAC2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CCN(Cc3ccccc3Cl)CC2)cc1OC.I
InChIInChI=1S/C22H29ClN4O2.HI/c1-28-20-8-7-18(13-21(20)29-2)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);1H
InChIKeyHWWIXXOQTLZTQT-UHFFFAOYSA-N
MW544.87 g/mol
LogP4.61
Rot. Bonds7

About 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111805773) has the molecular formula C22H30ClIN4O2 and a molecular weight of 544.87 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111805773
Molecular FormulaC22H30ClIN4O2
Molecular Weight544.87 g/mol
Exact Mass544.11
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CCN(Cc3ccccc3Cl)CC2)cc1OC.I
InChIInChI=1S/C22H29ClN4O2.HI/c1-28-20-8-7-18(13-21(20)29-2)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);1H
InChIKeyHWWIXXOQTLZTQT-UHFFFAOYSA-N
XLogP4.61
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.87
LogP ≤ 54.61
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

2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111805788
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111805753
2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075392
2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111044381
1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111107690
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053502
1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111084519
tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063019
tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063045
1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047020
1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084546

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 111805773) is 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC2CCN(Cc3ccccc3Cl)CC2)cc1OC.I.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is HWWIXXOQTLZTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2.HI/c1-28-20-8-7-18(13-21(20)29-2)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);1H.
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 544.87 g/mol, XLogP of 4.61, 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-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111805773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).