2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid

C21H30N2O3 — CID 3355490

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
SMILESCC(C)c1ccc(NC(=O)CC(NCCC2=CCCCC2)C(=O)O)cc1
InChIInChI=1S/C21H30N2O3/c1-15(2)17-8-10-18(11-9-17)23-20(24)14-19(21(25)26)22-13-12-16-6-4-3-5-7-16/h6,8-11,15,19,22H,3-5,7,12-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyMWTOTVWNKLUXGE-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.07
Rot. Bonds9

About 2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid

2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid (PubChem CID 3355490) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
PubChem CID3355490
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
SMILESCC(C)c1ccc(NC(=O)CC(NCCC2=CCCCC2)C(=O)O)cc1
InChIInChI=1S/C21H30N2O3/c1-15(2)17-8-10-18(11-9-17)23-20(24)14-19(21(25)26)22-13-12-16-6-4-3-5-7-16/h6,8-11,15,19,22H,3-5,7,12-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyMWTOTVWNKLUXGE-UHFFFAOYSA-N
XLogP4.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
CID 7591387
(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 7590951
4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
CID 3372986
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858434
2-[2-(cyclohexen-1-yl)ethylamino]-N-(4-methylphenyl)propanamide
CID 60638654
2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 18580971
N-[2-(cyclohexen-1-yl)ethyl]-N'-(4-ethylphenyl)propanediamide
CID 108942962
(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1221490
(1S)-N-[2-(cyclohexen-1-yl)ethyl]-1-phenylethanamine
CID 29052043
(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid (CID 3355490) is 2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid is CC(C)c1ccc(NC(=O)CC(NCCC2=CCCCC2)C(=O)O)cc1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid?
The InChIKey is MWTOTVWNKLUXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15(2)17-8-10-18(11-9-17)23-20(24)14-19(21(25)26)22-13-12-16-6-4-3-5-7-16/h6,8-11,15,19,22H,3-5,7,12-14H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid?
2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid has a molecular weight of 358.48 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid is sourced from PubChem (CID 3355490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).