(Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid

C16H24N2O2 — CID 103250381

IUPAC(Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CNc1ccc(N(CC)CC)cc1)C(=O)O
InChIInChI=1S/C16H24N2O2/c1-4-13(16(19)20)11-12-17-14-7-9-15(10-8-14)18(5-2)6-3/h7-11,17H,4-6,12H2,1-3H3,(H,19,20)/b13-11-
InChIKeyBGOPRMPKQNHBDF-QBFSEMIESA-N
MW276.38 g/mol
LogP3.37
Rot. Bonds8

About (Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid

(Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid (PubChem CID 103250381) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid
PubChem CID103250381
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CNc1ccc(N(CC)CC)cc1)C(=O)O
InChIInChI=1S/C16H24N2O2/c1-4-13(16(19)20)11-12-17-14-7-9-15(10-8-14)18(5-2)6-3/h7-11,17H,4-6,12H2,1-3H3,(H,19,20)/b13-11-
InChIKeyBGOPRMPKQNHBDF-QBFSEMIESA-N
XLogP3.37
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(diethylamino)anilino]acetic acid;dihydrochloride
CID 131880910
5-[4-(diethylamino)anilino]pentanoic acid
CID 63180274
2-[4-(diethylamino)anilino]-N-[4-(diethylamino)phenyl]acetamide
CID 109010373
3-[4-(diethylamino)anilino]-2-methylpropanoic acid
CID 63179842
2-[4-(diethylamino)anilino]-N-phenylacetamide
CID 70365941
3-[4-(diethylamino)anilino]-3-oxopropanoic acid
CID 62230045
3-amino-N-[4-(diethylamino)phenyl]-2,2,3-trimethylbutanamide
CID 65265051
methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate
CID 103232175
N-[4-(diethylamino)phenyl]undecanamide
CID 4594726
[4-(diethylamino)phenyl]urea;hydrochloride
CID 140506859
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
methyl (Z)-4-(4-carbamoylanilino)-2-ethylbut-2-enoate
CID 103233248

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid (CID 103250381) is (Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid is CC/C(=C/CNc1ccc(N(CC)CC)cc1)C(=O)O.
What is the InChIKey of (Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid?
The InChIKey is BGOPRMPKQNHBDF-QBFSEMIESA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-13(16(19)20)11-12-17-14-7-9-15(10-8-14)18(5-2)6-3/h7-11,17H,4-6,12H2,1-3H3,(H,19,20)/b13-11-.
What are the key properties of (Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid?
(Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid has a molecular weight of 276.38 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103250381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).