1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine

C15H23ClN4O3S — CID 120973631

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2CCCCN2S(C)(=O)=O)cc1Cl
InChIInChI=1S/C15H23ClN4O3S/c1-23-14-7-6-11(9-13(14)16)19-15(17)18-10-12-5-3-4-8-20(12)24(2,21)22/h6-7,9,12H,3-5,8,10H2,1-2H3,(H3,17,18,19)
InChIKeyFBIGZTYPQBTYRR-UHFFFAOYSA-N
MW374.89 g/mol
LogP1.89
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine (PubChem CID 120973631) has the molecular formula C15H23ClN4O3S and a molecular weight of 374.89 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine
PubChem CID120973631
Molecular FormulaC15H23ClN4O3S
Molecular Weight374.89 g/mol
Exact Mass374.12
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2CCCCN2S(C)(=O)=O)cc1Cl
InChIInChI=1S/C15H23ClN4O3S/c1-23-14-7-6-11(9-13(14)16)19-15(17)18-10-12-5-3-4-8-20(12)24(2,21)22/h6-7,9,12H,3-5,8,10H2,1-2H3,(H3,17,18,19)
InChIKeyFBIGZTYPQBTYRR-UHFFFAOYSA-N
XLogP1.89
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 51.89
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-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973790
1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040302
1-(3-chloro-4-methoxyphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072489
N-(3-chloro-4-methoxyphenyl)-2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26562158
(2R)-1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-2-carboxamide
CID 2648526
1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111086374
2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 42065157
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063045
(3S)-N-(3-chloro-4-methoxyphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258369

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine (CID 120973631) is 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine is COc1ccc(N/C(N)=N/CC2CCCCN2S(C)(=O)=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine?
The InChIKey is FBIGZTYPQBTYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O3S/c1-23-14-7-6-11(9-13(14)16)19-15(17)18-10-12-5-3-4-8-20(12)24(2,21)22/h6-7,9,12H,3-5,8,10H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine has a molecular weight of 374.89 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine is sourced from PubChem (CID 120973631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).