2-benzamido-2-[4-[bis(4-propylphenyl)methylamino]-2,3-dimethylphenoxy]butanoic acid

C38H44N2O4 — CID 67659421

IUPAC2-benzamido-2-[4-[bis(4-propylphenyl)methylamino]-2,3-dimethylphenoxy]butanoic acid
SMILESCCCc1ccc(C(Nc2ccc(OC(CC)(NC(=O)c3ccccc3)C(=O)O)c(C)c2C)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C38H44N2O4/c1-6-12-28-16-20-30(21-17-28)35(31-22-18-29(13-7-2)19-23-31)39-33-24-25-34(27(5)26(33)4)44-38(8-3,37(42)43)40-36(41)32-14-10-9-11-15-32/h9-11,14-25,35,39H,6-8,12-13H2,1-5H3,(H,40,41)(H,42,43)
InChIKeyJQSYBTUBNNCBJJ-UHFFFAOYSA-N
MW592.78 g/mol
LogP8.41
Rot. Bonds14

About 2-benzamido-2-[4-[bis(4-propylphenyl)methylamino]-2,3-dimethylphenoxy]butanoic acid

2-benzamido-2-[4-[bis(4-propylphenyl)methylamino]-2,3-dimethylphenoxy]butanoic acid (PubChem CID 67659421) has the molecular formula C38H44N2O4 and a molecular weight of 592.78 g/mol. Its IUPAC name is 2-benzamido-2-[4-[bis(4-propylphenyl)methylamino]-2,3-dimethylphenoxy]butanoic acid.

Molecular Properties

Compound Name2-benzamido-2-[4-[bis(4-propylphenyl)methylamino]-2,3-dimethylphenoxy]butanoic acid
PubChem CID67659421
Molecular FormulaC38H44N2O4
Molecular Weight592.78 g/mol
Exact Mass592.33
IUPAC Name2-benzamido-2-[4-[bis(4-propylphenyl)methylamino]-2,3-dimethylphenoxy]butanoic acid
SMILESCCCc1ccc(C(Nc2ccc(OC(CC)(NC(=O)c3ccccc3)C(=O)O)c(C)c2C)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C38H44N2O4/c1-6-12-28-16-20-30(21-17-28)35(31-22-18-29(13-7-2)19-23-31)39-33-24-25-34(27(5)26(33)4)44-38(8-3,37(42)43)40-36(41)32-14-10-9-11-15-32/h9-11,14-25,35,39H,6-8,12-13H2,1-5H3,(H,40,41)(H,42,43)
InChIKeyJQSYBTUBNNCBJJ-UHFFFAOYSA-N
XLogP8.41
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-benzamido-2-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenoxy]butanoic acid
CID 67659099
ethane;4-propylbenzoic acid
CID 91047964
N'-[2-(4-propylphenyl)acetyl]benzohydrazide
CID 134106335
N-[3-(aminomethyl)pentan-3-yl]-4-propylbenzamide;hydrochloride
CID 119571299
[2-oxo-2-(4-propylphenyl)ethyl] 2-benzamidoacetate
CID 7783022
2-[(1R)-1-(4-propylphenyl)ethoxy]carbonylbenzoic acid
CID 7472006
(3R,5R)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293695
(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293611
N-[2,5-dimethoxy-4-[[2-(4-propylphenoxy)acetyl]amino]phenyl]benzamide
CID 19180504
N-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 51294911
N-[(2R)-3-ethyl-2-hydroxypentan-3-yl]benzamide
CID 40534992
N-[2-methoxy-2-(2-methylphenyl)ethyl]-4-propylbenzamide
CID 90598713

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-2-[4-[bis(4-propylphenyl)methylamino]-2,3-dimethylphenoxy]butanoic acid?
The IUPAC name of 2-benzamido-2-[4-[bis(4-propylphenyl)methylamino]-2,3-dimethylphenoxy]butanoic acid (CID 67659421) is 2-benzamido-2-[4-[bis(4-propylphenyl)methylamino]-2,3-dimethylphenoxy]butanoic acid.
What is the SMILES notation for 2-benzamido-2-[4-[bis(4-propylphenyl)methylamino]-2,3-dimethylphenoxy]butanoic acid?
The canonical SMILES for 2-benzamido-2-[4-[bis(4-propylphenyl)methylamino]-2,3-dimethylphenoxy]butanoic acid is CCCc1ccc(C(Nc2ccc(OC(CC)(NC(=O)c3ccccc3)C(=O)O)c(C)c2C)c2ccc(CCC)cc2)cc1.
What is the InChIKey of 2-benzamido-2-[4-[bis(4-propylphenyl)methylamino]-2,3-dimethylphenoxy]butanoic acid?
The InChIKey is JQSYBTUBNNCBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O4/c1-6-12-28-16-20-30(21-17-28)35(31-22-18-29(13-7-2)19-23-31)39-33-24-25-34(27(5)26(33)4)44-38(8-3,37(42)43)40-36(41)32-14-10-9-11-15-32/h9-11,14-25,35,39H,6-8,12-13H2,1-5H3,(H,40,41)(H,42,43).
What are the key properties of 2-benzamido-2-[4-[bis(4-propylphenyl)methylamino]-2,3-dimethylphenoxy]butanoic acid?
2-benzamido-2-[4-[bis(4-propylphenyl)methylamino]-2,3-dimethylphenoxy]butanoic acid has a molecular weight of 592.78 g/mol, XLogP of 8.41, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-2-[4-[bis(4-propylphenyl)methylamino]-2,3-dimethylphenoxy]butanoic acid is sourced from PubChem (CID 67659421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).