4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid

C22H29N3O3 — CID 18581013

IUPAC4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
SMILESCCCCCCNC(CC(=O)Nc1ccc(Nc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H29N3O3/c1-2-3-4-8-15-23-20(22(27)28)16-21(26)25-19-13-11-18(12-14-19)24-17-9-6-5-7-10-17/h5-7,9-14,20,23-24H,2-4,8,15-16H2,1H3,(H,25,26)(H,27,28)
InChIKeyKIVIEDPDAOKSIQ-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.38
Rot. Bonds12

About 4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid

4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid (PubChem CID 18581013) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
PubChem CID18581013
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
SMILESCCCCCCNC(CC(=O)Nc1ccc(Nc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H29N3O3/c1-2-3-4-8-15-23-20(22(27)28)16-21(26)25-19-13-11-18(12-14-19)24-17-9-6-5-7-10-17/h5-7,9-14,20,23-24H,2-4,8,15-16H2,1H3,(H,25,26)(H,27,28)
InChIKeyKIVIEDPDAOKSIQ-UHFFFAOYSA-N
XLogP4.38
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 3237028
(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592870
(2R)-4-(4-anilinoanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 7591377
(2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid
CID 7590943
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 18858413
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
4-(naphthalen-2-ylamino)-4-oxo-2-(propylamino)butanoic acid
CID 18886290
(2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 7591444

Frequently Asked Questions

What is the IUPAC name of 4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid (CID 18581013) is 4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid is CCCCCCNC(CC(=O)Nc1ccc(Nc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid?
The InChIKey is KIVIEDPDAOKSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-2-3-4-8-15-23-20(22(27)28)16-21(26)25-19-13-11-18(12-14-19)24-17-9-6-5-7-10-17/h5-7,9-14,20,23-24H,2-4,8,15-16H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid?
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid has a molecular weight of 383.49 g/mol, XLogP of 4.38, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18581013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).