N-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide

C19H17F2N3O2 — CID 55864480

IUPACN-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide
SMILESN#CCN(Cc1ccccc1)C(=O)CCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H17F2N3O2/c20-15-6-7-16(17(21)12-15)19(26)23-10-8-18(25)24(11-9-22)13-14-4-2-1-3-5-14/h1-7,12H,8,10-11,13H2,(H,23,26)
InChIKeyBVOVDIPRLMRIEP-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.64
Rot. Bonds7

About N-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide

N-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide (PubChem CID 55864480) has the molecular formula C19H17F2N3O2 and a molecular weight of 357.36 g/mol. Its IUPAC name is N-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide
PubChem CID55864480
Molecular FormulaC19H17F2N3O2
Molecular Weight357.36 g/mol
Exact Mass357.13
IUPAC NameN-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide
SMILESN#CCN(Cc1ccccc1)C(=O)CCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H17F2N3O2/c20-15-6-7-16(17(21)12-15)19(26)23-10-8-18(25)24(11-9-22)13-14-4-2-1-3-5-14/h1-7,12H,8,10-11,13H2,(H,23,26)
InChIKeyBVOVDIPRLMRIEP-UHFFFAOYSA-N
XLogP2.64
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[benzyl(methyl)amino]propylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 29478462
N-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]-2,4-difluorobenzamide
CID 78838061
2,4-difluoro-N-[3-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-3-oxopropyl]benzamide
CID 24657377
4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
CID 54916538
N-(3-cyanopropyl)-2,4-difluorobenzamide
CID 62667575
N-[2-[cyanomethyl(propyl)amino]-2-oxoethyl]-2,4-difluorobenzamide
CID 86796409
N-[3-[2-cyanopropyl(methyl)amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 47034526
N-[4-(benzylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 29414441
[2-(dibenzylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 23988753
2,4-difluoro-N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 51192745
2,4-difluoro-N-[3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 30457128
N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide
CID 114559561

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide?
The IUPAC name of N-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide (CID 55864480) is N-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide is N#CCN(Cc1ccccc1)C(=O)CCNC(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide?
The InChIKey is BVOVDIPRLMRIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2/c20-15-6-7-16(17(21)12-15)19(26)23-10-8-18(25)24(11-9-22)13-14-4-2-1-3-5-14/h1-7,12H,8,10-11,13H2,(H,23,26).
What are the key properties of N-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide?
N-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide has a molecular weight of 357.36 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide is sourced from PubChem (CID 55864480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).