4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

C20H24F2N4O — CID 111873979

IUPAC4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCCc1cc(F)cc(F)c1)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C20H24F2N4O/c1-23-20(24-9-8-15-10-17(21)12-18(22)11-15)25-13-14-4-6-16(7-5-14)19(27)26(2)3/h4-7,10-12H,8-9,13H2,1-3H3,(H2,23,24,25)
InChIKeyRNCMNWNNNMPCEG-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.57
Rot. Bonds6

About 4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111873979) has the molecular formula C20H24F2N4O and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111873979
Molecular FormulaC20H24F2N4O
Molecular Weight374.44 g/mol
Exact Mass374.19
IUPAC Name4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCCc1cc(F)cc(F)c1)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C20H24F2N4O/c1-23-20(24-9-8-15-10-17(21)12-18(22)11-15)25-13-14-4-6-16(7-5-14)19(27)26(2)3/h4-7,10-12H,8-9,13H2,1-3H3,(H2,23,24,25)
InChIKeyRNCMNWNNNMPCEG-UHFFFAOYSA-N
XLogP2.57
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111566774
N,N-dimethyl-4-[[[N'-methyl-N-(2-pyridin-3-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111874255
3-[2-[[N-[[4-(4-fluorophenoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669872
N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111346125
4-[[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873566
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269
4-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111356496
4-[[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874005
4-[[[N-[2-(4-butoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875048

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (CID 111873979) is 4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is C/N=C(\NCCc1cc(F)cc(F)c1)NCc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is RNCMNWNNNMPCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O/c1-23-20(24-9-8-15-10-17(21)12-18(22)11-15)25-13-14-4-6-16(7-5-14)19(27)26(2)3/h4-7,10-12H,8-9,13H2,1-3H3,(H2,23,24,25).
What are the key properties of 4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 374.44 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111873979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).