(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide

C22H22N2O3 — CID 2400350

IUPAC(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C=C/c2ccc3ccccc3n2)cc1OC
InChIInChI=1S/C22H22N2O3/c1-26-20-11-7-16(15-21(20)27-2)13-14-23-22(25)12-10-18-9-8-17-5-3-4-6-19(17)24-18/h3-12,15H,13-14H2,1-2H3,(H,23,25)/b12-10+
InChIKeyVGPYNXVNFLQCJE-ZRDIBKRKSA-N
MW362.43 g/mol
LogP3.62
Rot. Bonds7

About (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide

(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide (PubChem CID 2400350) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide
PubChem CID2400350
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C=C/c2ccc3ccccc3n2)cc1OC
InChIInChI=1S/C22H22N2O3/c1-26-20-11-7-16(15-21(20)27-2)13-14-23-22(25)12-10-18-9-8-17-5-3-4-6-19(17)24-18/h3-12,15H,13-14H2,1-2H3,(H,23,25)/b12-10+
InChIKeyVGPYNXVNFLQCJE-ZRDIBKRKSA-N
XLogP3.62
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(3,4-dimethoxyphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide (CID 2400350) is (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide is COc1ccc(CCNC(=O)/C=C/c2ccc3ccccc3n2)cc1OC.
What is the InChIKey of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide?
The InChIKey is VGPYNXVNFLQCJE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-26-20-11-7-16(15-21(20)27-2)13-14-23-22(25)12-10-18-9-8-17-5-3-4-6-19(17)24-18/h3-12,15H,13-14H2,1-2H3,(H,23,25)/b12-10+.
What are the key properties of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide?
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide has a molecular weight of 362.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide is sourced from PubChem (CID 2400350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).