(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide

C14H19NO3 — CID 125467212

IUPAC(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide
SMILESC=CC[C@@H](Cc1ccc(OC)c(OC)c1)C(N)=O
InChIInChI=1S/C14H19NO3/c1-4-5-11(14(15)16)8-10-6-7-12(17-2)13(9-10)18-3/h4,6-7,9,11H,1,5,8H2,2-3H3,(H2,15,16)/t11-/m0/s1
InChIKeyONBVUGKDSVSXSV-NSHDSACASA-N
MW249.31 g/mol
LogP1.92
Rot. Bonds7

About (2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide

(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide (PubChem CID 125467212) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide.

Molecular Properties

Compound Name(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide
PubChem CID125467212
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide
SMILESC=CC[C@@H](Cc1ccc(OC)c(OC)c1)C(N)=O
InChIInChI=1S/C14H19NO3/c1-4-5-11(14(15)16)8-10-6-7-12(17-2)13(9-10)18-3/h4,6-7,9,11H,1,5,8H2,2-3H3,(H2,15,16)/t11-/m0/s1
InChIKeyONBVUGKDSVSXSV-NSHDSACASA-N
XLogP1.92
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
prop-2-enyl 2-hydroxy-3-(4-methoxy-3-prop-2-enoxyphenyl)propanoate
CID 149406370
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
(4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 57409325
2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propanamide
CID 43545329
methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate
CID 82351430
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide?
The IUPAC name of (2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide (CID 125467212) is (2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide.
What is the SMILES notation for (2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide?
The canonical SMILES for (2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide is C=CC[C@@H](Cc1ccc(OC)c(OC)c1)C(N)=O.
What is the InChIKey of (2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide?
The InChIKey is ONBVUGKDSVSXSV-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-5-11(14(15)16)8-10-6-7-12(17-2)13(9-10)18-3/h4,6-7,9,11H,1,5,8H2,2-3H3,(H2,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide?
(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide has a molecular weight of 249.31 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide is sourced from PubChem (CID 125467212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).