4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid

C27H30FN3O4 — CID 44567703

IUPAC4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid
SMILESCN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2F)cc1
InChIInChI=1S/C27H30FN3O4/c1-30(18-20-8-10-21(11-9-20)27(33)34)16-5-17-31(2)19-26(32)29-22-12-14-23(15-13-22)35-25-7-4-3-6-24(25)28/h3-4,6-15H,5,16-19H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyBEGLRRWWMXMJFJ-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.71
Rot. Bonds12

About 4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid

4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid (PubChem CID 44567703) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is 4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid
PubChem CID44567703
Molecular FormulaC27H30FN3O4
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Name4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid
SMILESCN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2F)cc1
InChIInChI=1S/C27H30FN3O4/c1-30(18-20-8-10-21(11-9-20)27(33)34)16-5-17-31(2)19-26(32)29-22-12-14-23(15-13-22)35-25-7-4-3-6-24(25)28/h3-4,6-15H,5,16-19H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyBEGLRRWWMXMJFJ-UHFFFAOYSA-N
XLogP4.71
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid with MolForge

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Related Compounds

2-((4-Phenoxyanilino)carbonyl)benzoic acid
CID 736198
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-3-(4-methylphenyl)-2-[(3-methylphenyl)formamido]propanamide
CID 23648320
Arylaminoethyl amide, 5k
CID 23648321
2'-[(4-Methoxyphenyl)carbamoyl]biphenyl-2-carboxylic acid
CID 951257
N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide
CID 24687512
Methyl 4-{[(4-{2-[(4-ethoxyphenyl)amino]-2-oxoethyl}piperazin-1-yl)acetyl]amino}benzoate
CID 3236850
4-((4-(2-Oxo-2-(4-phenoxyphenylamino)ethyl)-1,4-diazepan-1-yl)methyl)benzoic acid
CID 16220166
3-{4-[2-(4-tert-Butyl-phenyl)-2-(4-trifluoromethoxy-phenylcarbamoyl)-ethyl]-benzoylamino}-propionic acid
CID 20742348
N-(2-aminophenyl)-4-((4-methoxyphenylamino)methyl)benzamide
CID 22478640
(R)-4-((2-((methyl(2-oxo-2-(4-phenoxyphenylamino)ethyl)amino)methyl)pyrrolidin-1-yl)methyl)benzoic acid
CID 24894038
2-Bromo-4-((methyl(3-(methyl(2-oxo-2-(4-phenoxyphenylamino)ethyl)amino)propyl)amino)methyl)benzoic acid
CID 44567641
4-(2-(Methyl(3-(methyl(2-oxo-2-(4-phenoxyphenylamino)ethyl)amino)propyl)amino)ethyl)benzoic acid
CID 44567643

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid (CID 44567703) is 4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid is CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2F)cc1.
What is the InChIKey of 4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid?
The InChIKey is BEGLRRWWMXMJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-30(18-20-8-10-21(11-9-20)27(33)34)16-5-17-31(2)19-26(32)29-22-12-14-23(15-13-22)35-25-7-4-3-6-24(25)28/h3-4,6-15H,5,16-19H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid?
4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid has a molecular weight of 479.55 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-[4-(2-fluorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 44567703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).