(2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid

C21H25N3O3 — CID 7591412

IUPAC(2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
SMILESO=C(C[C@@H](C(=O)O)N1CCCCC1)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C21H25N3O3/c25-20(15-19(21(26)27)24-13-5-2-6-14-24)23-18-11-9-17(10-12-18)22-16-7-3-1-4-8-16/h1,3-4,7-12,19,22H,2,5-6,13-15H2,(H,23,25)(H,26,27)/t19-/m0/s1
InChIKeyTUFJIFHEDUFLRW-IBGZPJMESA-N
MW367.45 g/mol
LogP3.70
Rot. Bonds7

About (2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid

(2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid (PubChem CID 7591412) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
PubChem CID7591412
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
SMILESO=C(C[C@@H](C(=O)O)N1CCCCC1)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C21H25N3O3/c25-20(15-19(21(26)27)24-13-5-2-6-14-24)23-18-11-9-17(10-12-18)22-16-7-3-1-4-8-16/h1,3-4,7-12,19,22H,2,5-6,13-15H2,(H,23,25)(H,26,27)/t19-/m0/s1
InChIKeyTUFJIFHEDUFLRW-IBGZPJMESA-N
XLogP3.70
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 18581210
4-(4-methoxyanilino)-2-morpholin-4-yl-4-oxobutanoic acid
CID 2955982
4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid
CID 2957775
(3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7247950
3-amino-N-(4-anilinophenyl)-3-phenylpropanamide
CID 57278352
N-[(2R)-4-(4-anilinoanilino)-4-oxobutan-2-yl]benzamide
CID 25408367
N-phenyl-2-(piperidin-1-ylamino)acetamide
CID 83014503
N-phenyl-2-piperidin-1-ylpropanamide
CID 4788909
N-(4-anilinophenyl)-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 75866480
4-(4-anilinoanilino)-4-oxobutanoic acid
CID 3582838
N-[4-(4-pyrrolidin-1-ylanilino)phenyl]propanamide
CID 112988748
2-bromo-N-phenylacetamide;cyclopropane
CID 174384645

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid?
The IUPAC name of (2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid (CID 7591412) is (2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid.
What is the SMILES notation for (2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid?
The canonical SMILES for (2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid is O=C(C[C@@H](C(=O)O)N1CCCCC1)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of (2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid?
The InChIKey is TUFJIFHEDUFLRW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O3/c25-20(15-19(21(26)27)24-13-5-2-6-14-24)23-18-11-9-17(10-12-18)22-16-7-3-1-4-8-16/h1,3-4,7-12,19,22H,2,5-6,13-15H2,(H,23,25)(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid?
(2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-anilinoanilino)-4-oxo-2-piperidin-1-ylbutanoic acid is sourced from PubChem (CID 7591412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).