3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid

C21H26N2O3 — CID 122044483

IUPAC3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid
SMILESCCc1ccccc1NC(=O)CC(C)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C21H26N2O3/c1-3-17-8-4-5-10-19(17)23-20(24)13-15(2)22-18-9-6-7-16(14-18)11-12-21(25)26/h4-10,14-15,22H,3,11-13H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyNMNMKVAAXWZJKW-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.10
Rot. Bonds9

About 3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid

3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid (PubChem CID 122044483) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid
PubChem CID122044483
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid
SMILESCCc1ccccc1NC(=O)CC(C)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C21H26N2O3/c1-3-17-8-4-5-10-19(17)23-20(24)13-15(2)22-18-9-6-7-16(14-18)11-12-21(25)26/h4-10,14-15,22H,3,11-13H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyNMNMKVAAXWZJKW-UHFFFAOYSA-N
XLogP4.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid
CID 122044525
3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid
CID 122044482
methyl 3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]benzoate
CID 75476806
(2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid
CID 122037925
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid
CID 122044452
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122093645
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
N-(2-ethylphenyl)-2-[3-(hydroxymethyl)anilino]acetamide
CID 110877901
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
3-[3-[(2-propoxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122074318

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid (CID 122044483) is 3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid is CCc1ccccc1NC(=O)CC(C)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid?
The InChIKey is NMNMKVAAXWZJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-17-8-4-5-10-19(17)23-20(24)13-15(2)22-18-9-6-7-16(14-18)11-12-21(25)26/h4-10,14-15,22H,3,11-13H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid?
3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid has a molecular weight of 354.45 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 122044483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).