(Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide

C16H18N2O3 — CID 98510062

IUPAC(Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide
SMILESCNC(=O)[C@@H](C#N)C(=O)/C=C\c1cccc(OC(C)C)c1
InChIInChI=1S/C16H18N2O3/c1-11(2)21-13-6-4-5-12(9-13)7-8-15(19)14(10-17)16(20)18-3/h4-9,11,14H,1-3H3,(H,18,20)/b8-7-/t14-/m0/s1
InChIKeyQITIRIOENCZQQQ-DANTVBBOSA-N
MW286.33 g/mol
LogP1.94
Rot. Bonds6

About (Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide

(Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide (PubChem CID 98510062) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide.

Molecular Properties

Compound Name(Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide
PubChem CID98510062
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide
SMILESCNC(=O)[C@@H](C#N)C(=O)/C=C\c1cccc(OC(C)C)c1
InChIInChI=1S/C16H18N2O3/c1-11(2)21-13-6-4-5-12(9-13)7-8-15(19)14(10-17)16(20)18-3/h4-9,11,14H,1-3H3,(H,18,20)/b8-7-/t14-/m0/s1
InChIKeyQITIRIOENCZQQQ-DANTVBBOSA-N
XLogP1.94
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide
CID 56796628
2-cyano-3-oxo-5-phenyl-N-propylpent-4-enamide
CID 76888162
(E)-N-methyl-4-(3-propan-2-yloxyphenyl)but-3-en-2-amine
CID 103092042
2-chloro-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
CID 62225305
(E)-3-(3-aminophenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 39406540
(E)-4-(3-propan-2-yloxyphenyl)but-3-en-2-amine
CID 103091447
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one
CID 111105265
2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid
CID 110495229
[3-[(Z)-2-(3-methoxycarbonyloxyphenyl)ethenyl]phenyl] methyl carbonate
CID 67721243
2-(3-cyanophenoxy)-N-methylpropanamide
CID 43085589
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide?
The IUPAC name of (Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide (CID 98510062) is (Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide.
What is the SMILES notation for (Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide?
The canonical SMILES for (Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide is CNC(=O)[C@@H](C#N)C(=O)/C=C\c1cccc(OC(C)C)c1.
What is the InChIKey of (Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide?
The InChIKey is QITIRIOENCZQQQ-DANTVBBOSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(2)21-13-6-4-5-12(9-13)7-8-15(19)14(10-17)16(20)18-3/h4-9,11,14H,1-3H3,(H,18,20)/b8-7-/t14-/m0/s1.
What are the key properties of (Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide?
(Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide has a molecular weight of 286.33 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide is sourced from PubChem (CID 98510062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).