2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide

C25H25BrF2N4 — CID 142128403

IUPAC2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide
SMILESC=C(N/C(=N/Cc1ccccc1Br)c1ccccc1N)c1cc(F)cc(F)c1NCCC
InChIInChI=1S/C25H25BrF2N4/c1-3-12-30-24-20(13-18(27)14-22(24)28)16(2)32-25(19-9-5-7-11-23(19)29)31-15-17-8-4-6-10-21(17)26/h4-11,13-14,30H,2-3,12,15,29H2,1H3,(H,31,32)
InChIKeyGQWWRUVWEVTZCI-UHFFFAOYSA-N
MW499.40 g/mol
LogP6.34
Rot. Bonds8

About 2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide

2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide (PubChem CID 142128403) has the molecular formula C25H25BrF2N4 and a molecular weight of 499.40 g/mol. Its IUPAC name is 2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide
PubChem CID142128403
Molecular FormulaC25H25BrF2N4
Molecular Weight499.40 g/mol
Exact Mass498.12
IUPAC Name2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide
SMILESC=C(N/C(=N/Cc1ccccc1Br)c1ccccc1N)c1cc(F)cc(F)c1NCCC
InChIInChI=1S/C25H25BrF2N4/c1-3-12-30-24-20(13-18(27)14-22(24)28)16(2)32-25(19-9-5-7-11-23(19)29)31-15-17-8-4-6-10-21(17)26/h4-11,13-14,30H,2-3,12,15,29H2,1H3,(H,31,32)
InChIKeyGQWWRUVWEVTZCI-UHFFFAOYSA-N
XLogP6.34
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide?
The IUPAC name of 2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide (CID 142128403) is 2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide.
What is the SMILES notation for 2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide?
The canonical SMILES for 2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide is C=C(N/C(=N/Cc1ccccc1Br)c1ccccc1N)c1cc(F)cc(F)c1NCCC.
What is the InChIKey of 2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide?
The InChIKey is GQWWRUVWEVTZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrF2N4/c1-3-12-30-24-20(13-18(27)14-22(24)28)16(2)32-25(19-9-5-7-11-23(19)29)31-15-17-8-4-6-10-21(17)26/h4-11,13-14,30H,2-3,12,15,29H2,1H3,(H,31,32).
What are the key properties of 2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide?
2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide has a molecular weight of 499.40 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-[(2-bromophenyl)methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide is sourced from PubChem (CID 142128403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).