3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C23H31FN4O — CID 111670178

IUPAC3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC(C)(C)c1ccc(F)cc1
InChIInChI=1S/C23H31FN4O/c1-23(2,19-9-11-20(24)12-10-19)16-27-22(25-3)26-14-13-17-7-6-8-18(15-17)21(29)28(4)5/h6-12,15H,13-14,16H2,1-5H3,(H2,25,26,27)
InChIKeyNKCKIZHLCBJOTE-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.21
Rot. Bonds7

About 3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111670178) has the molecular formula C23H31FN4O and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111670178
Molecular FormulaC23H31FN4O
Molecular Weight398.53 g/mol
Exact Mass398.25
IUPAC Name3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC(C)(C)c1ccc(F)cc1
InChIInChI=1S/C23H31FN4O/c1-23(2,19-9-11-20(24)12-10-19)16-27-22(25-3)26-14-13-17-7-6-8-18(15-17)21(29)28(4)5/h6-12,15H,13-14,16H2,1-5H3,(H2,25,26,27)
InChIKeyNKCKIZHLCBJOTE-UHFFFAOYSA-N
XLogP3.21
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.21
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 3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-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-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632442
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668122
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668121
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
3-[2-[[N-[[4-(4-fluorophenoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669872
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-[2-(4-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634238
3-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667924
tert-butyl N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111670550
3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669914
3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670275
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111670178) is 3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC(C)(C)c1ccc(F)cc1.
What is the InChIKey of 3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is NKCKIZHLCBJOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O/c1-23(2,19-9-11-20(24)12-10-19)16-27-22(25-3)26-14-13-17-7-6-8-18(15-17)21(29)28(4)5/h6-12,15H,13-14,16H2,1-5H3,(H2,25,26,27).
What are the key properties of 3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 398.53 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111670178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).