N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide

C17H15F2N3O2 — CID 45109562

IUPACN-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cccc(C(=O)N/N=C/c2c(F)cccc2F)c1
InChIInChI=1S/C17H15F2N3O2/c1-2-16(23)21-12-6-3-5-11(9-12)17(24)22-20-10-13-14(18)7-4-8-15(13)19/h3-10H,2H2,1H3,(H,21,23)(H,22,24)/b20-10+
InChIKeyQPMDIIPMODJBTA-KEBDBYFISA-N
MW331.32 g/mol
LogP3.08
Rot. Bonds5

About N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide

N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide (PubChem CID 45109562) has the molecular formula C17H15F2N3O2 and a molecular weight of 331.32 g/mol. Its IUPAC name is N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide
PubChem CID45109562
Molecular FormulaC17H15F2N3O2
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC NameN-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cccc(C(=O)N/N=C/c2c(F)cccc2F)c1
InChIInChI=1S/C17H15F2N3O2/c1-2-16(23)21-12-6-3-5-11(9-12)17(24)22-20-10-13-14(18)7-4-8-15(13)19/h3-10H,2H2,1H3,(H,21,23)(H,22,24)/b20-10+
InChIKeyQPMDIIPMODJBTA-KEBDBYFISA-N
XLogP3.08
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4-(propanoylamino)benzamide
CID 6875652
3-acetamido-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 771273
N-(4-acetamidophenyl)-3-(propanoylamino)benzamide
CID 17309669
N-[(2-fluorophenyl)methylideneamino]-3-[(4-methylbenzoyl)amino]benzamide
CID 24789427
N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide
CID 6736148
N-(3-acetylphenyl)propanamide
CID 903063
3-acetamido-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135684551
N-(2-acetamidoethyl)-3-(propanoylamino)benzamide
CID 47265307
N-[(E)-(2-fluoro-6-hydroxyphenyl)methylideneamino]benzamide
CID 135937131
2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 46496124
3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 45109011
3-(propanoylamino)-N-prop-2-enylbenzamide
CID 47265411

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide?
The IUPAC name of N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide (CID 45109562) is N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide.
What is the SMILES notation for N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide?
The canonical SMILES for N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide is CCC(=O)Nc1cccc(C(=O)N/N=C/c2c(F)cccc2F)c1.
What is the InChIKey of N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide?
The InChIKey is QPMDIIPMODJBTA-KEBDBYFISA-N. The full InChI is InChI=1S/C17H15F2N3O2/c1-2-16(23)21-12-6-3-5-11(9-12)17(24)22-20-10-13-14(18)7-4-8-15(13)19/h3-10H,2H2,1H3,(H,21,23)(H,22,24)/b20-10+.
What are the key properties of N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide?
N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide has a molecular weight of 331.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide is sourced from PubChem (CID 45109562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).