N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide

C20H31NO3 — CID 75896022

IUPACN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide
SMILESCCC=C(C)C(=O)NC(c1ccc(OCC)c(OCC)c1)C(C)C
InChIInChI=1S/C20H31NO3/c1-7-10-15(6)20(22)21-19(14(4)5)16-11-12-17(23-8-2)18(13-16)24-9-3/h10-14,19H,7-9H2,1-6H3,(H,21,22)
InChIKeySIHWLRUOERWNJO-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.65
Rot. Bonds9

About N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide

N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide (PubChem CID 75896022) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide.

Molecular Properties

Compound NameN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide
PubChem CID75896022
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC NameN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide
SMILESCCC=C(C)C(=O)NC(c1ccc(OCC)c(OCC)c1)C(C)C
InChIInChI=1S/C20H31NO3/c1-7-10-15(6)20(22)21-19(14(4)5)16-11-12-17(23-8-2)18(13-16)24-9-3/h10-14,19H,7-9H2,1-6H3,(H,21,22)
InChIKeySIHWLRUOERWNJO-UHFFFAOYSA-N
XLogP4.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide?
The IUPAC name of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide (CID 75896022) is N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide.
What is the SMILES notation for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide?
The canonical SMILES for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide is CCC=C(C)C(=O)NC(c1ccc(OCC)c(OCC)c1)C(C)C.
What is the InChIKey of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide?
The InChIKey is SIHWLRUOERWNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-7-10-15(6)20(22)21-19(14(4)5)16-11-12-17(23-8-2)18(13-16)24-9-3/h10-14,19H,7-9H2,1-6H3,(H,21,22).
What are the key properties of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide?
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide has a molecular weight of 333.47 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide is sourced from PubChem (CID 75896022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).