(E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide

C20H24N2O3 — CID 98184686

IUPAC(E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide
SMILESCOc1ccccc1C/C(C)=C/C(=O)[C@H](C#N)C(=O)NC1CCCC1
InChIInChI=1S/C20H24N2O3/c1-14(11-15-7-3-6-10-19(15)25-2)12-18(23)17(13-21)20(24)22-16-8-4-5-9-16/h3,6-7,10,12,16-17H,4-5,8-9,11H2,1-2H3,(H,22,24)/b14-12+/t17-/m0/s1
InChIKeyDATDJLLETAOESD-VSOYFRJCSA-N
MW340.42 g/mol
LogP2.95
Rot. Bonds7

About (E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide

(E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide (PubChem CID 98184686) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide.

Molecular Properties

Compound Name(E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide
PubChem CID98184686
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide
SMILESCOc1ccccc1C/C(C)=C/C(=O)[C@H](C#N)C(=O)NC1CCCC1
InChIInChI=1S/C20H24N2O3/c1-14(11-15-7-3-6-10-19(15)25-2)12-18(23)17(13-21)20(24)22-16-8-4-5-9-16/h3,6-7,10,12,16-17H,4-5,8-9,11H2,1-2H3,(H,22,24)/b14-12+/t17-/m0/s1
InChIKeyDATDJLLETAOESD-VSOYFRJCSA-N
XLogP2.95
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.95
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

(Z)-2-cyano-N-cyclopentyl-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108835664
(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoic acid
CID 97301486
(E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 132970323
N-cyclopropyl-2-[(2-methoxyphenyl)methylamino]propanamide
CID 43086271
1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 126795178
(2S)-N-cyclopentyl-2-(2-methoxyphenoxy)propanamide
CID 42082135
2-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-cycloheptylacetamide
CID 113162917
2-cyano-N-cyclohexyl-6-(2-fluorophenoxy)-3-oxohexanamide
CID 60554785
N-cyclohexyl-2-(2-methoxyphenoxy)propanamide
CID 5003306
1-cyclobutyl-2-(2-methoxyphenyl)ethanone
CID 61079535
(2R)-N-cyclohexyl-2-(2-methoxyphenoxy)butanamide
CID 9172985
4-N-cyclohexyl-1-N-[(2-methoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109146102

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide?
The IUPAC name of (E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide (CID 98184686) is (E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide.
What is the SMILES notation for (E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide?
The canonical SMILES for (E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide is COc1ccccc1C/C(C)=C/C(=O)[C@H](C#N)C(=O)NC1CCCC1.
What is the InChIKey of (E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide?
The InChIKey is DATDJLLETAOESD-VSOYFRJCSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14(11-15-7-3-6-10-19(15)25-2)12-18(23)17(13-21)20(24)22-16-8-4-5-9-16/h3,6-7,10,12,16-17H,4-5,8-9,11H2,1-2H3,(H,22,24)/b14-12+/t17-/m0/s1.
What are the key properties of (E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide?
(E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide has a molecular weight of 340.42 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide is sourced from PubChem (CID 98184686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).