(E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide

C14H16N2O2 — CID 47074626

IUPAC(E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide
SMILESCCN(CC#N)C(=O)/C=C/c1cccc(OC)c1
InChIInChI=1S/C14H16N2O2/c1-3-16(10-9-15)14(17)8-7-12-5-4-6-13(11-12)18-2/h4-8,11H,3,10H2,1-2H3/b8-7+
InChIKeyANTTWFAOKJXUPJ-BQYQJAHWSA-N
MW244.29 g/mol
LogP2.08
Rot. Bonds5

About (E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide

(E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 47074626) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID47074626
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide
SMILESCCN(CC#N)C(=O)/C=C/c1cccc(OC)c1
InChIInChI=1S/C14H16N2O2/c1-3-16(10-9-15)14(17)8-7-12-5-4-6-13(11-12)18-2/h4-8,11H,3,10H2,1-2H3/b8-7+
InChIKeyANTTWFAOKJXUPJ-BQYQJAHWSA-N
XLogP2.08
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N,N-diethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 97304942
(E)-N-(2-aminoethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 82354408
(E)-N-ethyl-N-(3-hydroxypropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 115771272
2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79263563
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
(Z)-N-benzyl-3-(3-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 126836586
(E)-N-[2-(ethylamino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
CID 47255947
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904
ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate
CID 175343436
(E)-3-(3-aminophenyl)-N-ethyl-N-(2-methoxyethyl)prop-2-enamide
CID 115343730
(E)-3-(3-aminophenyl)-N,N-diethylprop-2-enamide
CID 39243869
ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate
CID 61012788

Frequently Asked Questions

What is the IUPAC name of (E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide (CID 47074626) is (E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide is CCN(CC#N)C(=O)/C=C/c1cccc(OC)c1.
What is the InChIKey of (E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is ANTTWFAOKJXUPJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-16(10-9-15)14(17)8-7-12-5-4-6-13(11-12)18-2/h4-8,11H,3,10H2,1-2H3/b8-7+.
What are the key properties of (E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide?
(E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 244.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 47074626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).