(E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid

C16H24N2O4 — CID 142409362

IUPAC(E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid
SMILESCCNc1ccc(/C=C/C(=O)O)c(OCCN(C)C)c1OC
InChIInChI=1S/C16H24N2O4/c1-5-17-13-8-6-12(7-9-14(19)20)15(16(13)21-4)22-11-10-18(2)3/h6-9,17H,5,10-11H2,1-4H3,(H,19,20)/b9-7+
InChIKeyZROBZGWCGKYCNI-VQHVLOKHSA-N
MW308.38 g/mol
LogP2.17
Rot. Bonds9

About (E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid

(E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 142409362) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid
PubChem CID142409362
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid
SMILESCCNc1ccc(/C=C/C(=O)O)c(OCCN(C)C)c1OC
InChIInChI=1S/C16H24N2O4/c1-5-17-13-8-6-12(7-9-14(19)20)15(16(13)21-4)22-11-10-18(2)3/h6-9,17H,5,10-11H2,1-4H3,(H,19,20)/b9-7+
InChIKeyZROBZGWCGKYCNI-VQHVLOKHSA-N
XLogP2.17
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate
CID 135290047
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 112614363
(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102258
3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 22684747
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid
CID 59467294
(E)-3-[2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471782
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
(E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 42263151
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(E)-3-[3-methoxy-2-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472901

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid (CID 142409362) is (E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid is CCNc1ccc(/C=C/C(=O)O)c(OCCN(C)C)c1OC.
What is the InChIKey of (E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is ZROBZGWCGKYCNI-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-5-17-13-8-6-12(7-9-14(19)20)15(16(13)21-4)22-11-10-18(2)3/h6-9,17H,5,10-11H2,1-4H3,(H,19,20)/b9-7+.
What are the key properties of (E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 142409362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).