(2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate

C24H29N3O3 — CID 7591388

IUPAC(2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate
SMILESO=C(C[C@@H]([NH2+]CCC1=CCCCC1)C(=O)[O-])Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C24H29N3O3/c28-23(17-22(24(29)30)25-16-15-18-7-3-1-4-8-18)27-21-13-11-20(12-14-21)26-19-9-5-2-6-10-19/h2,5-7,9-14,22,25-26H,1,3-4,8,15-17H2,(H,27,28)(H,29,30)/t22-/m1/s1
InChIKeyROBCOSGWWOTJSX-JOCHJYFZSA-N
MW407.51 g/mol
LogP2.33
Rot. Bonds10

About (2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate

(2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate (PubChem CID 7591388) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is (2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate
PubChem CID7591388
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name(2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate
SMILESO=C(C[C@@H]([NH2+]CCC1=CCCCC1)C(=O)[O-])Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C24H29N3O3/c28-23(17-22(24(29)30)25-16-15-18-7-3-1-4-8-18)27-21-13-11-20(12-14-21)26-19-9-5-2-6-10-19/h2,5-7,9-14,22,25-26H,1,3-4,8,15-17H2,(H,27,28)(H,29,30)/t22-/m1/s1
InChIKeyROBCOSGWWOTJSX-JOCHJYFZSA-N
XLogP2.33
TPSA97.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate
CID 2206490
(2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
CID 7591387
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate
CID 7166434
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 7166281
(2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate
CID 7590998
2-(4-anilinophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 18225951
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900
(2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate
CID 2205408
2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 3355490
(2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 6936481

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate?
The IUPAC name of (2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate (CID 7591388) is (2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate?
The canonical SMILES for (2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate is O=C(C[C@@H]([NH2+]CCC1=CCCCC1)C(=O)[O-])Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of (2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate?
The InChIKey is ROBCOSGWWOTJSX-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-23(17-22(24(29)30)25-16-15-18-7-3-1-4-8-18)27-21-13-11-20(12-14-21)26-19-9-5-2-6-10-19/h2,5-7,9-14,22,25-26H,1,3-4,8,15-17H2,(H,27,28)(H,29,30)/t22-/m1/s1.
What are the key properties of (2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate?
(2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate has a molecular weight of 407.51 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7591388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).