(E)-N-tert-butyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide

C21H25NO3 — CID 731221

IUPAC(E)-N-tert-butyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC(C)(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)22-20(23)13-11-16-10-12-18(19(14-16)24-4)25-15-17-8-6-5-7-9-17/h5-14H,15H2,1-4H3,(H,22,23)/b13-11+
InChIKeyPAFDHYZZBXGAHT-ACCUITESSA-N
MW339.44 g/mol
LogP4.20
Rot. Bonds6

About (E)-N-tert-butyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide

(E)-N-tert-butyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 731221) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (E)-N-tert-butyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
PubChem CID731221
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(E)-N-tert-butyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC(C)(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)22-20(23)13-11-16-10-12-18(19(14-16)24-4)25-15-17-8-6-5-7-9-17/h5-14H,15H2,1-4H3,(H,22,23)/b13-11+
InChIKeyPAFDHYZZBXGAHT-ACCUITESSA-N
XLogP4.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-tert-butyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-tert-butyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide (CID 731221) is (E)-N-tert-butyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NC(C)(C)C)ccc1OCc1ccccc1.
What is the InChIKey of (E)-N-tert-butyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is PAFDHYZZBXGAHT-ACCUITESSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2,3)22-20(23)13-11-16-10-12-18(19(14-16)24-4)25-15-17-8-6-5-7-9-17/h5-14H,15H2,1-4H3,(H,22,23)/b13-11+.
What are the key properties of (E)-N-tert-butyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?
(E)-N-tert-butyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 339.44 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 731221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).