3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide

C20H31NO4 — CID 71848397

IUPAC3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)NCCCC(C)(C)CO)cc1OCC
InChIInChI=1S/C20H31NO4/c1-5-24-17-10-8-16(14-18(17)25-6-2)9-11-19(23)21-13-7-12-20(3,4)15-22/h8-11,14,22H,5-7,12-13,15H2,1-4H3,(H,21,23)
InChIKeyMFZFLVQQNIFODT-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.41
Rot. Bonds11

About 3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide

3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide (PubChem CID 71848397) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide
PubChem CID71848397
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)NCCCC(C)(C)CO)cc1OCC
InChIInChI=1S/C20H31NO4/c1-5-24-17-10-8-16(14-18(17)25-6-2)9-11-19(23)21-13-7-12-20(3,4)15-22/h8-11,14,22H,5-7,12-13,15H2,1-4H3,(H,21,23)
InChIKeyMFZFLVQQNIFODT-UHFFFAOYSA-N
XLogP3.41
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
3-(3,4-diethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 102603314
3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid
CID 131846364
3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide
CID 55932798
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846334
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 51222198
N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide
CID 38203835
(E)-N-(2-aminoethyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82335664
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
(2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92926240
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
N-[2-[[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide
CID 33317052

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide?
The IUPAC name of 3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide (CID 71848397) is 3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide.
What is the SMILES notation for 3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide?
The canonical SMILES for 3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide is CCOc1ccc(C=CC(=O)NCCCC(C)(C)CO)cc1OCC.
What is the InChIKey of 3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide?
The InChIKey is MFZFLVQQNIFODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-5-24-17-10-8-16(14-18(17)25-6-2)9-11-19(23)21-13-7-12-20(3,4)15-22/h8-11,14,22H,5-7,12-13,15H2,1-4H3,(H,21,23).
What are the key properties of 3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide?
3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide has a molecular weight of 349.47 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide is sourced from PubChem (CID 71848397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).