N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide

C20H24ClFN4O — CID 111285359

IUPACN-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H24ClFN4O/c1-14-7-8-18(17(21)11-14)25-19(27)9-10-24-20(23-2)26(3)13-15-5-4-6-16(22)12-15/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,24)(H,25,27)
InChIKeyNOGOQPFIYFQGMI-UHFFFAOYSA-N
MW390.89 g/mol
LogP3.82
Rot. Bonds6

About N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide

N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide (PubChem CID 111285359) has the molecular formula C20H24ClFN4O and a molecular weight of 390.89 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
PubChem CID111285359
Molecular FormulaC20H24ClFN4O
Molecular Weight390.89 g/mol
Exact Mass390.16
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H24ClFN4O/c1-14-7-8-18(17(21)11-14)25-19(27)9-10-24-20(23-2)26(3)13-15-5-4-6-16(22)12-15/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,24)(H,25,27)
InChIKeyNOGOQPFIYFQGMI-UHFFFAOYSA-N
XLogP3.82
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.82
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'}

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Related Compounds

N-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111395792
3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide
CID 111285185
3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111285406
3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
CID 111159635
2-chloro-N-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111286143
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
N-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111293486
2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111285272
ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111285020
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111285212
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine
CID 111285287
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111285817

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide (CID 111285359) is N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)N(C)Cc1cccc(F)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide?
The InChIKey is NOGOQPFIYFQGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O/c1-14-7-8-18(17(21)11-14)25-19(27)9-10-24-20(23-2)26(3)13-15-5-4-6-16(22)12-15/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,24)(H,25,27).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide?
N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide has a molecular weight of 390.89 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111285359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).