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

C28H33N3O3 — CID 44567704

IUPAC4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid
SMILESCN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C28H33N3O3/c1-30(20-24-9-13-25(14-10-24)28(33)34)17-6-18-31(2)21-27(32)29-26-15-11-23(12-16-26)19-22-7-4-3-5-8-22/h3-5,7-16H,6,17-21H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyPLNQSHWKKCYNGP-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.37
Rot. Bonds12

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

4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid (PubChem CID 44567704) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid
PubChem CID44567704
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid
SMILESCN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C28H33N3O3/c1-30(20-24-9-13-25(14-10-24)28(33)34)17-6-18-31(2)21-27(32)29-26-15-11-23(12-16-26)19-22-7-4-3-5-8-22/h3-5,7-16H,6,17-21H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyPLNQSHWKKCYNGP-UHFFFAOYSA-N
XLogP4.37
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[[2-[benzyl(methyl)amino]acetyl]amino]-N,N-dimethylbenzamide
CID 8900899
4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid
CID 69418921
2-[benzyl(methyl)amino]-N-[4-(diethylamino)phenyl]acetamide
CID 27133835
3-[4-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54811380
N-(4-acetamidophenyl)-3-[benzyl(methyl)amino]propanamide
CID 109020641
N-(4-methylphenyl)-2-[methyl(2-phenylethyl)amino]acetamide
CID 8785343
N-methyl-4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]benzamide
CID 9003162
2-[benzyl(methyl)amino]-N-[4-(3-phenylpropoxy)phenyl]acetamide
CID 54809010
N-(4-aminophenyl)-2-[methyl(2-phenylethyl)amino]acetamide
CID 65482728
2-[(4-tert-butylphenyl)methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 2552725
4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
CID 81113392
3-[benzyl(methyl)amino]-N-(4-chlorophenyl)propanamide
CID 882844

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid (CID 44567704) is 4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid is CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid?
The InChIKey is PLNQSHWKKCYNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-30(20-24-9-13-25(14-10-24)28(33)34)17-6-18-31(2)21-27(32)29-26-15-11-23(12-16-26)19-22-7-4-3-5-8-22/h3-5,7-16H,6,17-21H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid?
4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid has a molecular weight of 459.59 g/mol, XLogP of 4.37, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 44567704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).