4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]-3-nitrobenzoic acid

C27H30N4O6 — CID 44568158

IUPAC4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]-3-nitrobenzoic acid
SMILESCN(CCCN(C)Cc1ccc(C(=O)O)cc1[N+](=O)[O-])CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H30N4O6/c1-29(18-21-10-9-20(27(33)34)17-25(21)31(35)36)15-6-16-30(2)19-26(32)28-22-11-13-24(14-12-22)37-23-7-4-3-5-8-23/h3-5,7-14,17H,6,15-16,18-19H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyXFGLLSDJDCPUKI-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.48
Rot. Bonds13

About 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]-3-nitrobenzoic acid

4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]-3-nitrobenzoic acid (PubChem CID 44568158) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]-3-nitrobenzoic acid
PubChem CID44568158
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]-3-nitrobenzoic acid
SMILESCN(CCCN(C)Cc1ccc(C(=O)O)cc1[N+](=O)[O-])CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H30N4O6/c1-29(18-21-10-9-20(27(33)34)17-25(21)31(35)36)15-6-16-30(2)19-26(32)28-22-11-13-24(14-12-22)37-23-7-4-3-5-8-23/h3-5,7-14,17H,6,15-16,18-19H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyXFGLLSDJDCPUKI-UHFFFAOYSA-N
XLogP4.48
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ica-105574
CID 715924
N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2131972
N-(2-aminoethyl)-2-nitro-N-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide;hydrochloride
CID 137657104
4-((4-(2-Oxo-2-(4-phenoxyphenylamino)ethyl)-1,4-diazepan-1-yl)methyl)benzoic acid
CID 16220166
(R)-4-((2-((methyl(2-oxo-2-(4-phenoxyphenylamino)ethyl)amino)methyl)pyrrolidin-1-yl)methyl)benzoic acid
CID 24894038
2-hydroxy-5-nitro-N-(4-phenoxyphenyl)benzamide
CID 44281059
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
4-((Methyl(3-(methyl(2-oxo-2-(4-phenoxyphenylamino)ethyl)amino)propyl)amino)methyl)benzoic acid
CID 44567702
4-(((3-((2-(4-(2-Fluorophenoxy)phenylamino)-2-oxoethyl)(methyl)amino)propyl)(methyl)amino)methyl)benzoic acid
CID 44567703
4-(((3-((2-(4-(4-Fluorophenoxy)phenylamino)-2-oxoethyl)(methyl)amino)propyl)(methyl)amino)methyl)benzoic acid
CID 44567705
4-(((3-((2-(4-(4-Chlorophenoxy)phenylamino)-2-oxoethyl)(methyl)amino)propyl)(methyl)amino)methyl)benzoic acid
CID 44567730

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]-3-nitrobenzoic acid?
The IUPAC name of 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]-3-nitrobenzoic acid (CID 44568158) is 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]-3-nitrobenzoic acid is CN(CCCN(C)Cc1ccc(C(=O)O)cc1[N+](=O)[O-])CC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]-3-nitrobenzoic acid?
The InChIKey is XFGLLSDJDCPUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-29(18-21-10-9-20(27(33)34)17-25(21)31(35)36)15-6-16-30(2)19-26(32)28-22-11-13-24(14-12-22)37-23-7-4-3-5-8-23/h3-5,7-14,17H,6,15-16,18-19H2,1-2H3,(H,28,32)(H,33,34).
What are the key properties of 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]-3-nitrobenzoic acid?
4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]-3-nitrobenzoic acid has a molecular weight of 506.56 g/mol, XLogP of 4.48, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]-3-nitrobenzoic acid is sourced from PubChem (CID 44568158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).