1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide

C19H28ClIN6O — CID 120972946

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/C[C@@H]2CCCN(C)[C@H]2c2ccnn2C)cc1Cl.I
InChIInChI=1S/C19H27ClN6O.HI/c1-25-10-4-5-13(18(25)16-8-9-23-26(16)2)12-22-19(21)24-14-6-7-17(27-3)15(20)11-14;/h6-9,11,13,18H,4-5,10,12H2,1-3H3,(H3,21,22,24);1H/t13-,18+;/m0./s1
InChIKeyAMRIKRHAAARPBO-UFRBEDTPSA-N
MW518.83 g/mol
LogP3.51
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 120972946) has the molecular formula C19H28ClIN6O and a molecular weight of 518.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID120972946
Molecular FormulaC19H28ClIN6O
Molecular Weight518.83 g/mol
Exact Mass518.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/C[C@@H]2CCCN(C)[C@H]2c2ccnn2C)cc1Cl.I
InChIInChI=1S/C19H27ClN6O.HI/c1-25-10-4-5-13(18(25)16-8-9-23-26(16)2)12-22-19(21)24-14-6-7-17(27-3)15(20)11-14;/h6-9,11,13,18H,4-5,10,12H2,1-3H3,(H3,21,22,24);1H/t13-,18+;/m0./s1
InChIKeyAMRIKRHAAARPBO-UFRBEDTPSA-N
XLogP3.51
TPSA80.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.83
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111086374
1,1,3,3-tetramethyl-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine
CID 120972925
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine
CID 120973631
1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 111814537
1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046562
1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041882
1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide
CID 119117958
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075392
tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063045

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide (CID 120972946) is 1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/C[C@@H]2CCCN(C)[C@H]2c2ccnn2C)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is AMRIKRHAAARPBO-UFRBEDTPSA-N. The full InChI is InChI=1S/C19H27ClN6O.HI/c1-25-10-4-5-13(18(25)16-8-9-23-26(16)2)12-22-19(21)24-14-6-7-17(27-3)15(20)11-14;/h6-9,11,13,18H,4-5,10,12H2,1-3H3,(H3,21,22,24);1H/t13-,18+;/m0./s1.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 518.83 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 120972946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).