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

C19H22ClN3O — CID 111038681

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2(c3ccccc3)CCC2)cc1Cl
InChIInChI=1S/C19H22ClN3O/c1-24-17-9-8-15(12-16(17)20)23-18(21)22-13-19(10-5-11-19)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11,13H2,1H3,(H3,21,22,23)
InChIKeyAOZHXCSCQFSICW-UHFFFAOYSA-N
MW343.86 g/mol
LogP4.20
Rot. Bonds5

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

1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine (PubChem CID 111038681) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
PubChem CID111038681
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2(c3ccccc3)CCC2)cc1Cl
InChIInChI=1S/C19H22ClN3O/c1-24-17-9-8-15(12-16(17)20)23-18(21)22-13-19(10-5-11-19)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11,13H2,1H3,(H3,21,22,23)
InChIKeyAOZHXCSCQFSICW-UHFFFAOYSA-N
XLogP4.20
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111818337
1-(3,4-dimethoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111081360
1-(3-chloro-4-methoxyphenyl)-2-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824580
1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine
CID 122081881
1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111823252
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973790
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine
CID 120728013
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033100
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine (CID 111038681) is 1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine is COc1ccc(N/C(N)=N/CC2(c3ccccc3)CCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine?
The InChIKey is AOZHXCSCQFSICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c1-24-17-9-8-15(12-16(17)20)23-18(21)22-13-19(10-5-11-19)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11,13H2,1H3,(H3,21,22,23).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine has a molecular weight of 343.86 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine is sourced from PubChem (CID 111038681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).