N-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C20H23F2N5O3 — CID 111864802

IUPACN-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)NCc1ccccc1OC(F)F
InChIInChI=1S/C20H23F2N5O3/c1-24-20(27-11-15-4-2-3-5-16(15)30-19(21)22)26-10-13-6-8-14(9-7-13)18(29)25-12-17(23)28/h2-9,19H,10-12H2,1H3,(H2,23,28)(H,25,29)(H2,24,26,27)
InChIKeyLNETVNCUOBITKF-UHFFFAOYSA-N
MW419.43 g/mol
LogP1.37
Rot. Bonds9

About N-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

N-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111864802) has the molecular formula C20H23F2N5O3 and a molecular weight of 419.43 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111864802
Molecular FormulaC20H23F2N5O3
Molecular Weight419.43 g/mol
Exact Mass419.18
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)NCc1ccccc1OC(F)F
InChIInChI=1S/C20H23F2N5O3/c1-24-20(27-11-15-4-2-3-5-16(15)30-19(21)22)26-10-13-6-8-14(9-7-13)18(29)25-12-17(23)28/h2-9,19H,10-12H2,1H3,(H2,23,28)(H,25,29)(H2,24,26,27)
InChIKeyLNETVNCUOBITKF-UHFFFAOYSA-N
XLogP1.37
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111864682
N-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111266189
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111865562
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111865561
N-(2-amino-2-oxoethyl)-4-[[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111683671
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111866204
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111865758
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111865530
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
N-[4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111865926
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229285
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111865272

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111864802) is N-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)NCc1ccccc1OC(F)F.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is LNETVNCUOBITKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O3/c1-24-20(27-11-15-4-2-3-5-16(15)30-19(21)22)26-10-13-6-8-14(9-7-13)18(29)25-12-17(23)28/h2-9,19H,10-12H2,1H3,(H2,23,28)(H,25,29)(H2,24,26,27).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 419.43 g/mol, XLogP of 1.37, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111864802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).