(E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid

C15H20N2O3 — CID 115342286

IUPAC(E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid
SMILESCCNC(C)CC(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H20N2O3/c1-3-16-11(2)10-14(18)17-13-7-4-12(5-8-13)6-9-15(19)20/h4-9,11,16H,3,10H2,1-2H3,(H,17,18)(H,19,20)/b9-6+
InChIKeyOOPUWOGTYMZTLZ-RMKNXTFCSA-N
MW276.34 g/mol
LogP2.11
Rot. Bonds7

About (E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid

(E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid (PubChem CID 115342286) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid
PubChem CID115342286
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid
SMILESCCNC(C)CC(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H20N2O3/c1-3-16-11(2)10-14(18)17-13-7-4-12(5-8-13)6-9-15(19)20/h4-9,11,16H,3,10H2,1-2H3,(H,17,18)(H,19,20)/b9-6+
InChIKeyOOPUWOGTYMZTLZ-RMKNXTFCSA-N
XLogP2.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(ethylamino)butanoylamino]phenyl]butanoic acid
CID 104503048
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
3-(ethylamino)-N-(4-propan-2-yloxyphenyl)butanamide
CID 62838247
4-[3-(ethylamino)butanoylamino]-N-methylbenzamide
CID 62837204
4-[3-(ethylamino)butanoylamino]-N-propan-2-ylbenzamide
CID 62838667
N-[4-[3-(ethylamino)butanoylamino]phenyl]cyclopropanecarboxamide
CID 62839619
3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 76937016
3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
CID 54350030
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048
N-[4-(difluoromethylsulfonyl)phenyl]-3-(ethylamino)butanamide
CID 62837560
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210
N-(4-bromo-3-methylphenyl)-3-(ethylamino)butanamide
CID 62838768

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid (CID 115342286) is (E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid is CCNC(C)CC(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid?
The InChIKey is OOPUWOGTYMZTLZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-16-11(2)10-14(18)17-13-7-4-12(5-8-13)6-9-15(19)20/h4-9,11,16H,3,10H2,1-2H3,(H,17,18)(H,19,20)/b9-6+.
What are the key properties of (E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115342286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).