N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C19H25NO4 — CID 3377459

IUPACN-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESC#CC(CC)(CC)NC(=O)C=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H25NO4/c1-7-19(8-2,9-3)20-17(21)11-10-14-12-15(22-4)18(24-6)16(13-14)23-5/h1,10-13H,8-9H2,2-6H3,(H,20,21)
InChIKeyIPJWHPPEMGWDOV-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.03
Rot. Bonds8

About N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 3377459) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID3377459
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC NameN-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESC#CC(CC)(CC)NC(=O)C=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H25NO4/c1-7-19(8-2,9-3)20-17(21)11-10-14-12-15(22-4)18(24-6)16(13-14)23-5/h1,10-13H,8-9H2,2-6H3,(H,20,21)
InChIKeyIPJWHPPEMGWDOV-UHFFFAOYSA-N
XLogP3.03
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24891432
(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90537887
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
(E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 139462760
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
(E)-N-(3-ethynylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51330036
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
(Z)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74228960
(E)-N-(1-hydroxypropan-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 5355806
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 3377459) is N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is C#CC(CC)(CC)NC(=O)C=Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is IPJWHPPEMGWDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-7-19(8-2,9-3)20-17(21)11-10-14-12-15(22-4)18(24-6)16(13-14)23-5/h1,10-13H,8-9H2,2-6H3,(H,20,21).
What are the key properties of N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 331.41 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3377459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).