2-[(3,4-difluoroanilino)methyl]-1-methyl-1-(3,4,5-trimethoxyphenyl)guanidine

C18H22F2N4O3 — CID 57313451

IUPAC2-[(3,4-difluoroanilino)methyl]-1-methyl-1-(3,4,5-trimethoxyphenyl)guanidine
SMILESCOc1cc(N(C)C(N)=NCNc2ccc(F)c(F)c2)cc(OC)c1OC
InChIInChI=1S/C18H22F2N4O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)18(21)23-10-22-11-5-6-13(19)14(20)7-11/h5-9,22H,10H2,1-4H3,(H2,21,23)
InChIKeyKKYSETMEQIWIHQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.81
Rot. Bonds7

About 2-[(3,4-difluoroanilino)methyl]-1-methyl-1-(3,4,5-trimethoxyphenyl)guanidine

2-[(3,4-difluoroanilino)methyl]-1-methyl-1-(3,4,5-trimethoxyphenyl)guanidine (PubChem CID 57313451) has the molecular formula C18H22F2N4O3 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[(3,4-difluoroanilino)methyl]-1-methyl-1-(3,4,5-trimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(3,4-difluoroanilino)methyl]-1-methyl-1-(3,4,5-trimethoxyphenyl)guanidine
PubChem CID57313451
Molecular FormulaC18H22F2N4O3
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Name2-[(3,4-difluoroanilino)methyl]-1-methyl-1-(3,4,5-trimethoxyphenyl)guanidine
SMILESCOc1cc(N(C)C(N)=NCNc2ccc(F)c(F)c2)cc(OC)c1OC
InChIInChI=1S/C18H22F2N4O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)18(21)23-10-22-11-5-6-13(19)14(20)7-11/h5-9,22H,10H2,1-4H3,(H2,21,23)
InChIKeyKKYSETMEQIWIHQ-UHFFFAOYSA-N
XLogP2.81
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluoroanilino)methyl]-1-methyl-1-(3,4,5-trimethoxyphenyl)guanidine?
The IUPAC name of 2-[(3,4-difluoroanilino)methyl]-1-methyl-1-(3,4,5-trimethoxyphenyl)guanidine (CID 57313451) is 2-[(3,4-difluoroanilino)methyl]-1-methyl-1-(3,4,5-trimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[(3,4-difluoroanilino)methyl]-1-methyl-1-(3,4,5-trimethoxyphenyl)guanidine?
The canonical SMILES for 2-[(3,4-difluoroanilino)methyl]-1-methyl-1-(3,4,5-trimethoxyphenyl)guanidine is COc1cc(N(C)C(N)=NCNc2ccc(F)c(F)c2)cc(OC)c1OC.
What is the InChIKey of 2-[(3,4-difluoroanilino)methyl]-1-methyl-1-(3,4,5-trimethoxyphenyl)guanidine?
The InChIKey is KKYSETMEQIWIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)18(21)23-10-22-11-5-6-13(19)14(20)7-11/h5-9,22H,10H2,1-4H3,(H2,21,23).
What are the key properties of 2-[(3,4-difluoroanilino)methyl]-1-methyl-1-(3,4,5-trimethoxyphenyl)guanidine?
2-[(3,4-difluoroanilino)methyl]-1-methyl-1-(3,4,5-trimethoxyphenyl)guanidine has a molecular weight of 380.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluoroanilino)methyl]-1-methyl-1-(3,4,5-trimethoxyphenyl)guanidine is sourced from PubChem (CID 57313451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).