1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine

C18H20ClN3O2 — CID 122081881

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2(O)CCc3ccccc32)cc1Cl
InChIInChI=1S/C18H20ClN3O2/c1-24-16-7-6-13(10-15(16)19)22-17(20)21-11-18(23)9-8-12-4-2-3-5-14(12)18/h2-7,10,23H,8-9,11H2,1H3,(H3,20,21,22)
InChIKeyUZFKUBNBNCOPKV-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.91
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine (PubChem CID 122081881) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine
PubChem CID122081881
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2(O)CCc3ccccc32)cc1Cl
InChIInChI=1S/C18H20ClN3O2/c1-24-16-7-6-13(10-15(16)19)22-17(20)21-11-18(23)9-8-12-4-2-3-5-14(12)18/h2-7,10,23H,8-9,11H2,1H3,(H3,20,21,22)
InChIKeyUZFKUBNBNCOPKV-UHFFFAOYSA-N
XLogP2.91
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(1-phenylcyclobutyl)methyl]guanidine
CID 111038681
1-(3-chloro-4-methoxyphenyl)-2-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824580
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine
CID 120728013
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111818337
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973790
1-(3-chloro-4-methoxyphenyl)-2-[2-(2,3-dihydroindol-1-yl)propyl]guanidine
CID 111067812
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111823252
1-(3-chloro-4-methoxyphenyl)-2-[2-(2,3-dihydroindol-1-yl)propyl]guanidine;hydroiodide
CID 111067811
1-(3-chloro-4-methoxyphenyl)-2-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 122081931

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine (CID 122081881) is 1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine is COc1ccc(N/C(N)=N/CC2(O)CCc3ccccc32)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine?
The InChIKey is UZFKUBNBNCOPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-24-16-7-6-13(10-15(16)19)22-17(20)21-11-18(23)9-8-12-4-2-3-5-14(12)18/h2-7,10,23H,8-9,11H2,1H3,(H3,20,21,22).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine has a molecular weight of 345.83 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine is sourced from PubChem (CID 122081881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).