methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate

C18H20FN3O3 — CID 86994013

IUPACmethyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)NCc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C18H20FN3O3/c1-22(2)14-7-4-12(5-8-14)11-20-18(24)21-16-10-13(17(23)25-3)6-9-15(16)19/h4-10H,11H2,1-3H3,(H2,20,21,24)
InChIKeyTWUGQLWFDLKIGH-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.00
Rot. Bonds5

About methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate

methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate (PubChem CID 86994013) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate
PubChem CID86994013
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Namemethyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)NCc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C18H20FN3O3/c1-22(2)14-7-4-12(5-8-14)11-20-18(24)21-16-10-13(17(23)25-3)6-9-15(16)19/h4-10H,11H2,1-3H3,(H2,20,21,24)
InChIKeyTWUGQLWFDLKIGH-UHFFFAOYSA-N
XLogP3.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate 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

1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 51290448
dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate
CID 108899471
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
CID 108894779
3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide
CID 103706462
methyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate
CID 71864271
methyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate
CID 47033100
methyl 3-(dimethylamino)-4-[[3-(methoxymethyl)phenyl]methylcarbamoylamino]benzoate
CID 99795846
methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate
CID 47039872
N-[3-[[4-(dimethylamino)-3-fluorophenyl]methylcarbamoylamino]-4-fluorophenyl]acetamide
CID 86871223
methyl 4-fluoro-3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate
CID 78879195
methyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate
CID 86994017

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate (CID 86994013) is methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC(=O)NCc2ccc(N(C)C)cc2)c1.
What is the InChIKey of methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate?
The InChIKey is TWUGQLWFDLKIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-22(2)14-7-4-12(5-8-14)11-20-18(24)21-16-10-13(17(23)25-3)6-9-15(16)19/h4-10H,11H2,1-3H3,(H2,20,21,24).
What are the key properties of methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate?
methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate has a molecular weight of 345.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate is sourced from PubChem (CID 86994013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).