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

C27H30ClN3O4 — CID 44567730

IUPAC4-[[3-[[2-[4-(4-chlorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid
SMILESCN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H30ClN3O4/c1-30(18-20-4-6-21(7-5-20)27(33)34)16-3-17-31(2)19-26(32)29-23-10-14-25(15-11-23)35-24-12-8-22(28)9-13-24/h4-15H,3,16-19H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyXNEMEIYCTAUEDD-UHFFFAOYSA-N
MW496.01 g/mol
LogP5.22
Rot. Bonds12

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

4-[[3-[[2-[4-(4-chlorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid (PubChem CID 44567730) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is 4-[[3-[[2-[4-(4-chlorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[2-[4-(4-chlorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid
PubChem CID44567730
Molecular FormulaC27H30ClN3O4
Molecular Weight496.01 g/mol
Exact Mass495.19
IUPAC Name4-[[3-[[2-[4-(4-chlorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid
SMILESCN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H30ClN3O4/c1-30(18-20-4-6-21(7-5-20)27(33)34)16-3-17-31(2)19-26(32)29-23-10-14-25(15-11-23)35-24-12-8-22(28)9-13-24/h4-15H,3,16-19H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyXNEMEIYCTAUEDD-UHFFFAOYSA-N
XLogP5.22
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-[4-(4-chlorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[3-[[2-[4-(4-chlorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid (CID 44567730) is 4-[[3-[[2-[4-(4-chlorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[2-[4-(4-chlorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[[2-[4-(4-chlorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid is CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[3-[[2-[4-(4-chlorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid?
The InChIKey is XNEMEIYCTAUEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-30(18-20-4-6-21(7-5-20)27(33)34)16-3-17-31(2)19-26(32)29-23-10-14-25(15-11-23)35-24-12-8-22(28)9-13-24/h4-15H,3,16-19H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 4-[[3-[[2-[4-(4-chlorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid?
4-[[3-[[2-[4-(4-chlorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid has a molecular weight of 496.01 g/mol, XLogP of 5.22, 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-(4-chlorophenoxy)anilino]-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 44567730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).