(E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-pyridin-3-ylprop-2-enamide

C19H19N3O3 — CID 931597

IUPAC(E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-pyridin-3-ylprop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2cccnc2)ccc1OC(C)C
InChIInChI=1S/C19H19N3O3/c1-13(2)25-17-7-6-14(10-18(17)24-3)9-15(11-20)19(23)22-16-5-4-8-21-12-16/h4-10,12-13H,1-3H3,(H,22,23)/b15-9+
InChIKeyCHONOEHMTNFAAV-OQLLNIDSSA-N
MW337.38 g/mol
LogP3.42
Rot. Bonds6

About (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-pyridin-3-ylprop-2-enamide

(E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-pyridin-3-ylprop-2-enamide (PubChem CID 931597) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-pyridin-3-ylprop-2-enamide
PubChem CID931597
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name(E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-pyridin-3-ylprop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2cccnc2)ccc1OC(C)C
InChIInChI=1S/C19H19N3O3/c1-13(2)25-17-7-6-14(10-18(17)24-3)9-15(11-20)19(23)22-16-5-4-8-21-12-16/h4-10,12-13H,1-3H3,(H,22,23)/b15-9+
InChIKeyCHONOEHMTNFAAV-OQLLNIDSSA-N
XLogP3.42
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-pyridin-3-ylprop-2-enamide (CID 931597) is (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-pyridin-3-ylprop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2cccnc2)ccc1OC(C)C.
What is the InChIKey of (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-pyridin-3-ylprop-2-enamide?
The InChIKey is CHONOEHMTNFAAV-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-13(2)25-17-7-6-14(10-18(17)24-3)9-15(11-20)19(23)22-16-5-4-8-21-12-16/h4-10,12-13H,1-3H3,(H,22,23)/b15-9+.
What are the key properties of (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-pyridin-3-ylprop-2-enamide?
(E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-pyridin-3-ylprop-2-enamide has a molecular weight of 337.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 931597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).