N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C14H16N2O4 — CID 3488907

IUPACN-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCC#N)cc(OC)c1OC
InChIInChI=1S/C14H16N2O4/c1-18-11-8-10(4-5-13(17)16-7-6-15)9-12(19-2)14(11)20-3/h4-5,8-9H,7H2,1-3H3,(H,16,17)
InChIKeyWHMMXTHGUINEAO-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.37
Rot. Bonds6

About N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 3488907) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID3488907
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC NameN-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCC#N)cc(OC)c1OC
InChIInChI=1S/C14H16N2O4/c1-18-11-8-10(4-5-13(17)16-7-6-15)9-12(19-2)14(11)20-3/h4-5,8-9H,7H2,1-3H3,(H,16,17)
InChIKeyWHMMXTHGUINEAO-UHFFFAOYSA-N
XLogP1.37
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90537887
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6020428
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24891432
(E)-N-(1-hydroxypropan-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 5355806
(E)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90552155
N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3377459
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 3488907) is N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)NCC#N)cc(OC)c1OC.
What is the InChIKey of N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is WHMMXTHGUINEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-18-11-8-10(4-5-13(17)16-7-6-15)9-12(19-2)14(11)20-3/h4-5,8-9H,7H2,1-3H3,(H,16,17).
What are the key properties of N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 276.29 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3488907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).