(E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C17H18N2O4 — CID 797814

IUPAC(E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccnc2)cc(OC)c1OC
InChIInChI=1S/C17H18N2O4/c1-21-14-9-12(10-15(22-2)17(14)23-3)6-7-16(20)19-13-5-4-8-18-11-13/h4-11H,1-3H3,(H,19,20)/b7-6+
InChIKeyOMQJWADDXOMAFZ-VOTSOKGWSA-N
MW314.34 g/mol
LogP2.76
Rot. Bonds6

About (E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 797814) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID797814
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccnc2)cc(OC)c1OC
InChIInChI=1S/C17H18N2O4/c1-21-14-9-12(10-15(22-2)17(14)23-3)6-7-16(20)19-13-5-4-8-18-11-13/h4-11H,1-3H3,(H,19,20)/b7-6+
InChIKeyOMQJWADDXOMAFZ-VOTSOKGWSA-N
XLogP2.76
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 797814) is (E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cccnc2)cc(OC)c1OC.
What is the InChIKey of (E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is OMQJWADDXOMAFZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-21-14-9-12(10-15(22-2)17(14)23-3)6-7-16(20)19-13-5-4-8-18-11-13/h4-11H,1-3H3,(H,19,20)/b7-6+.
What are the key properties of (E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 314.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 797814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).