1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C17H28ClIN4O — CID 111086374

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CCCN(C(C)C)C2)cc1Cl.I
InChIInChI=1S/C17H27ClN4O.HI/c1-12(2)22-8-4-5-13(11-22)10-20-17(19)21-14-6-7-16(23-3)15(18)9-14;/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3,(H3,19,20,21);1H
InChIKeyCTHRCXWDAZJFGC-UHFFFAOYSA-N
MW466.80 g/mol
LogP3.81
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111086374) has the molecular formula C17H28ClIN4O and a molecular weight of 466.80 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111086374
Molecular FormulaC17H28ClIN4O
Molecular Weight466.80 g/mol
Exact Mass466.10
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CCCN(C(C)C)C2)cc1Cl.I
InChIInChI=1S/C17H27ClN4O.HI/c1-12(2)22-8-4-5-13(11-22)10-20-17(19)21-14-6-7-16(23-3)15(18)9-14;/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3,(H3,19,20,21);1H
InChIKeyCTHRCXWDAZJFGC-UHFFFAOYSA-N
XLogP3.81
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.80
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-propan-2-ylphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111086361
1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110018388
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
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine
CID 120973631
1-(3-chloro-4-methoxyphenyl)-2-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 120972946
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111086387
1-tert-butyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111086316
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111086374) is 1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC2CCCN(C(C)C)C2)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is CTHRCXWDAZJFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O.HI/c1-12(2)22-8-4-5-13(11-22)10-20-17(19)21-14-6-7-16(23-3)15(18)9-14;/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 466.80 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111086374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).