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

C16H18ClN3O — CID 111046308

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2cccc(C)c2)cc1Cl
InChIInChI=1S/C16H18ClN3O/c1-11-4-3-5-12(8-11)10-19-16(18)20-13-6-7-15(21-2)14(17)9-13/h3-9H,10H2,1-2H3,(H3,18,19,20)
InChIKeyUKGQAEYHIKFSTC-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.58
Rot. Bonds4

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

1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine (PubChem CID 111046308) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
PubChem CID111046308
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2cccc(C)c2)cc1Cl
InChIInChI=1S/C16H18ClN3O/c1-11-4-3-5-12(8-11)10-19-16(18)20-13-6-7-15(21-2)14(17)9-13/h3-9H,10H2,1-2H3,(H3,18,19,20)
InChIKeyUKGQAEYHIKFSTC-UHFFFAOYSA-N
XLogP3.58
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.58
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-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine
CID 111045650
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine
CID 111096255
1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
CID 111096254
1-(3-chloro-4-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048091
1-(3-chloro-4-methoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804265
1-(3-chloro-4-methoxyphenyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062712
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111048008
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine (CID 111046308) is 1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine is COc1ccc(N/C(N)=N/Cc2cccc(C)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine?
The InChIKey is UKGQAEYHIKFSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11-4-3-5-12(8-11)10-19-16(18)20-13-6-7-15(21-2)14(17)9-13/h3-9H,10H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine has a molecular weight of 303.79 g/mol, XLogP of 3.58, 4 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-[(3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111046308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).