(E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide

C21H22N2O3 — CID 7912298

IUPAC(E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1ccccc1OCc1ccccc1
InChIInChI=1S/C21H22N2O3/c1-25-13-7-12-23-21(24)19(15-22)14-18-10-5-6-11-20(18)26-16-17-8-3-2-4-9-17/h2-6,8-11,14H,7,12-13,16H2,1H3,(H,23,24)/b19-14+
InChIKeyHIFZRHSQVZZYST-XMHGGMMESA-N
MW350.42 g/mol
LogP3.33
Rot. Bonds9

About (E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 7912298) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
PubChem CID7912298
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1ccccc1OCc1ccccc1
InChIInChI=1S/C21H22N2O3/c1-25-13-7-12-23-21(24)19(15-22)14-18-10-5-6-11-20(18)26-16-17-8-3-2-4-9-17/h2-6,8-11,14H,7,12-13,16H2,1H3,(H,23,24)/b19-14+
InChIKeyHIFZRHSQVZZYST-XMHGGMMESA-N
XLogP3.33
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 3838575
2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 3140796
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126244030
(E)-2-cyano-N-(3-methoxypropyl)-3-naphthalen-1-ylprop-2-enamide
CID 6214104
3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide
CID 3986173
(Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 19183825
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2713691
(E)-N-benzyl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206673
(E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 35770856
(E)-2-cyano-3-[2-(cyanomethoxy)phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 30228009
(E)-2-cyano-N-(2-methoxyethyl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 2423454
(E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide
CID 6534011

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide (CID 7912298) is (E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C/c1ccccc1OCc1ccccc1.
What is the InChIKey of (E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is HIFZRHSQVZZYST-XMHGGMMESA-N. The full InChI is InChI=1S/C21H22N2O3/c1-25-13-7-12-23-21(24)19(15-22)14-18-10-5-6-11-20(18)26-16-17-8-3-2-4-9-17/h2-6,8-11,14H,7,12-13,16H2,1H3,(H,23,24)/b19-14+.
What are the key properties of (E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7912298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).