3-amino-4-[(3,4-difluorophenyl)methylamino]-N-[(1R)-1-phenylpropyl]benzamide

C23H23F2N3O — CID 69084666

IUPAC3-amino-4-[(3,4-difluorophenyl)methylamino]-N-[(1R)-1-phenylpropyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(NCc2ccc(F)c(F)c2)c(N)c1)c1ccccc1
InChIInChI=1S/C23H23F2N3O/c1-2-21(16-6-4-3-5-7-16)28-23(29)17-9-11-22(20(26)13-17)27-14-15-8-10-18(24)19(25)12-15/h3-13,21,27H,2,14,26H2,1H3,(H,28,29)/t21-/m1/s1
InChIKeyUKHHSNIMPKQOJE-OAQYLSRUSA-N
MW395.45 g/mol
LogP5.04
Rot. Bonds7

About 3-amino-4-[(3,4-difluorophenyl)methylamino]-N-[(1R)-1-phenylpropyl]benzamide

3-amino-4-[(3,4-difluorophenyl)methylamino]-N-[(1R)-1-phenylpropyl]benzamide (PubChem CID 69084666) has the molecular formula C23H23F2N3O and a molecular weight of 395.45 g/mol. Its IUPAC name is 3-amino-4-[(3,4-difluorophenyl)methylamino]-N-[(1R)-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[(3,4-difluorophenyl)methylamino]-N-[(1R)-1-phenylpropyl]benzamide
PubChem CID69084666
Molecular FormulaC23H23F2N3O
Molecular Weight395.45 g/mol
Exact Mass395.18
IUPAC Name3-amino-4-[(3,4-difluorophenyl)methylamino]-N-[(1R)-1-phenylpropyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(NCc2ccc(F)c(F)c2)c(N)c1)c1ccccc1
InChIInChI=1S/C23H23F2N3O/c1-2-21(16-6-4-3-5-7-16)28-23(29)17-9-11-22(20(26)13-17)27-14-15-8-10-18(24)19(25)12-15/h3-13,21,27H,2,14,26H2,1H3,(H,28,29)/t21-/m1/s1
InChIKeyUKHHSNIMPKQOJE-OAQYLSRUSA-N
XLogP5.04
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.45
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methyl-N-(1-phenylpropyl)benzamide
CID 62304004
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
3,4,5-trifluoro-N-(1-phenylpropyl)benzamide
CID 63189526
4-fluoro-N-[(1S)-1-phenylpropyl]benzamide
CID 781115
3-amino-4-[(4-fluorophenyl)methylamino]-N-methylbenzamide
CID 82988834
3-amino-2,6-difluoro-N-(1-phenylpropyl)benzamide
CID 79760394
3-amino-4-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 39359588
N-(2-amino-1-phenylethyl)-4-fluoro-3-methoxybenzamide
CID 81289414
4-amino-3-ethanimidoyl-N-(1-phenylpropyl)benzamide
CID 134567049
3-hydroxy-N-(1-phenylpropyl)benzamide
CID 55057527
4-[(3,4-difluorophenyl)methylamino]-N-(1-hydroxybutan-2-yl)benzamide
CID 111434565
4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide
CID 70261617

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3,4-difluorophenyl)methylamino]-N-[(1R)-1-phenylpropyl]benzamide?
The IUPAC name of 3-amino-4-[(3,4-difluorophenyl)methylamino]-N-[(1R)-1-phenylpropyl]benzamide (CID 69084666) is 3-amino-4-[(3,4-difluorophenyl)methylamino]-N-[(1R)-1-phenylpropyl]benzamide.
What is the SMILES notation for 3-amino-4-[(3,4-difluorophenyl)methylamino]-N-[(1R)-1-phenylpropyl]benzamide?
The canonical SMILES for 3-amino-4-[(3,4-difluorophenyl)methylamino]-N-[(1R)-1-phenylpropyl]benzamide is CC[C@@H](NC(=O)c1ccc(NCc2ccc(F)c(F)c2)c(N)c1)c1ccccc1.
What is the InChIKey of 3-amino-4-[(3,4-difluorophenyl)methylamino]-N-[(1R)-1-phenylpropyl]benzamide?
The InChIKey is UKHHSNIMPKQOJE-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23F2N3O/c1-2-21(16-6-4-3-5-7-16)28-23(29)17-9-11-22(20(26)13-17)27-14-15-8-10-18(24)19(25)12-15/h3-13,21,27H,2,14,26H2,1H3,(H,28,29)/t21-/m1/s1.
What are the key properties of 3-amino-4-[(3,4-difluorophenyl)methylamino]-N-[(1R)-1-phenylpropyl]benzamide?
3-amino-4-[(3,4-difluorophenyl)methylamino]-N-[(1R)-1-phenylpropyl]benzamide has a molecular weight of 395.45 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3,4-difluorophenyl)methylamino]-N-[(1R)-1-phenylpropyl]benzamide is sourced from PubChem (CID 69084666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).