(Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid

C15H21NO2 — CID 103246185

IUPAC(Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid
SMILESCCCc1ccccc1NC/C=C(/CC)C(=O)O
InChIInChI=1S/C15H21NO2/c1-3-7-13-8-5-6-9-14(13)16-11-10-12(4-2)15(17)18/h5-6,8-10,16H,3-4,7,11H2,1-2H3,(H,17,18)/b12-10-
InChIKeyIICLCDIUMKBBDF-BENRWUELSA-N
MW247.34 g/mol
LogP3.47
Rot. Bonds7

About (Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid

(Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid (PubChem CID 103246185) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid
PubChem CID103246185
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid
SMILESCCCc1ccccc1NC/C=C(/CC)C(=O)O
InChIInChI=1S/C15H21NO2/c1-3-7-13-8-5-6-9-14(13)16-11-10-12(4-2)15(17)18/h5-6,8-10,16H,3-4,7,11H2,1-2H3,(H,17,18)/b12-10-
InChIKeyIICLCDIUMKBBDF-BENRWUELSA-N
XLogP3.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid
CID 103235463
(Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid
CID 103234311
methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate
CID 103235876
N-methyl-4-(2-propylanilino)butanamide
CID 63891193
2-[(2-propylanilino)methyl]benzoic acid
CID 103246196
N-[2-(2-propylanilino)ethyl]acetamide
CID 107529290
methyl 4-(2-propylanilino)butanoate
CID 54963180
ethane;N-(2-propylphenyl)acetamide
CID 142804217
(Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid
CID 103267539
N-(2-methylidenebutyl)-2-propylaniline
CID 66044507
N-(3-phenylpropyl)-2-propylaniline
CID 43687217
2-(2-dodecylanilino)acetic acid
CID 22628781

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid (CID 103246185) is (Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid is CCCc1ccccc1NC/C=C(/CC)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid?
The InChIKey is IICLCDIUMKBBDF-BENRWUELSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-7-13-8-5-6-9-14(13)16-11-10-12(4-2)15(17)18/h5-6,8-10,16H,3-4,7,11H2,1-2H3,(H,17,18)/b12-10-.
What are the key properties of (Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid?
(Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid is sourced from PubChem (CID 103246185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).