(E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid

C14H20N2O3 — CID 103235361

IUPAC(E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid
SMILESCOc1cccc(C(CN/C=C/C(=O)O)N(C)C)c1
InChIInChI=1S/C14H20N2O3/c1-16(2)13(10-15-8-7-14(17)18)11-5-4-6-12(9-11)19-3/h4-9,13,15H,10H2,1-3H3,(H,17,18)/b8-7+
InChIKeyHKHCIEKTUCOFLF-BQYQJAHWSA-N
MW264.33 g/mol
LogP1.49
Rot. Bonds7

About (E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid

(E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid (PubChem CID 103235361) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is (E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid
PubChem CID103235361
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name(E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid
SMILESCOc1cccc(C(CN/C=C/C(=O)O)N(C)C)c1
InChIInChI=1S/C14H20N2O3/c1-16(2)13(10-15-8-7-14(17)18)11-5-4-6-12(9-11)19-3/h4-9,13,15H,10H2,1-3H3,(H,17,18)/b8-7+
InChIKeyHKHCIEKTUCOFLF-BQYQJAHWSA-N
XLogP1.49
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(dimethylamino)-3-(3-methoxyphenyl)propanoate
CID 116910243
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]acetic acid
CID 43445772
(E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid
CID 103258066
3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpropanoic acid
CID 79621335
2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 119830994
methyl 3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]propanoate
CID 43093101
methyl 3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 43398367
(2R)-2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 54991399
methyl 6-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-6-oxohexanoate
CID 99788340
2-[2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2-oxoethoxy]acetic acid
CID 94014886
4-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide
CID 24710565

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid (CID 103235361) is (E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid is COc1cccc(C(CN/C=C/C(=O)O)N(C)C)c1.
What is the InChIKey of (E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid?
The InChIKey is HKHCIEKTUCOFLF-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-16(2)13(10-15-8-7-14(17)18)11-5-4-6-12(9-11)19-3/h4-9,13,15H,10H2,1-3H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid?
(E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid has a molecular weight of 264.33 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid is sourced from PubChem (CID 103235361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).