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

C17H21ClN4O — CID 111045650

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2cccc(N(C)C)c2)cc1Cl
InChIInChI=1S/C17H21ClN4O/c1-22(2)14-6-4-5-12(9-14)11-20-17(19)21-13-7-8-16(23-3)15(18)10-13/h4-10H,11H2,1-3H3,(H3,19,20,21)
InChIKeyRDCLIWCEJSNUBP-UHFFFAOYSA-N
MW332.84 g/mol
LogP3.34
Rot. Bonds5

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

1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine (PubChem CID 111045650) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine
PubChem CID111045650
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2cccc(N(C)C)c2)cc1Cl
InChIInChI=1S/C17H21ClN4O/c1-22(2)14-6-4-5-12(9-14)11-20-17(19)21-13-7-8-16(23-3)15(18)10-13/h4-10H,11H2,1-3H3,(H3,19,20,21)
InChIKeyRDCLIWCEJSNUBP-UHFFFAOYSA-N
XLogP3.34
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 53.34
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'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
1-(3-chloro-4-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048091
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111022472
1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111048008
1-(3-chloro-4-methoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804265
1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051787
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816782
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066322

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine (CID 111045650) is 1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine is COc1ccc(N/C(N)=N/Cc2cccc(N(C)C)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine?
The InChIKey is RDCLIWCEJSNUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-22(2)14-6-4-5-12(9-14)11-20-17(19)21-13-7-8-16(23-3)15(18)10-13/h4-10H,11H2,1-3H3,(H3,19,20,21).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine has a molecular weight of 332.84 g/mol, XLogP of 3.34, 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-[[3-(dimethylamino)phenyl]methyl]guanidine is sourced from PubChem (CID 111045650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).