2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide

C22H24N2O6 — CID 90712287

IUPAC2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide
SMILESCCOc1cc(C(=O)C(C)=Cc2ccc(OC)c(NC(=O)CN)c2)cc2c1OCO2
InChIInChI=1S/C22H24N2O6/c1-4-28-18-9-15(10-19-22(18)30-12-29-19)21(26)13(2)7-14-5-6-17(27-3)16(8-14)24-20(25)11-23/h5-10H,4,11-12,23H2,1-3H3,(H,24,25)
InChIKeyNNMLKXNWBHQQBV-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.01
Rot. Bonds8

About 2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide

2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide (PubChem CID 90712287) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide
PubChem CID90712287
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide
SMILESCCOc1cc(C(=O)C(C)=Cc2ccc(OC)c(NC(=O)CN)c2)cc2c1OCO2
InChIInChI=1S/C22H24N2O6/c1-4-28-18-9-15(10-19-22(18)30-12-29-19)21(26)13(2)7-14-5-6-17(27-3)16(8-14)24-20(25)11-23/h5-10H,4,11-12,23H2,1-3H3,(H,24,25)
InChIKeyNNMLKXNWBHQQBV-UHFFFAOYSA-N
XLogP3.01
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one
CID 85330817
(E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978462
2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide
CID 91024242
(2S)-2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride
CID 86588993
(2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride
CID 162312300
2-amino-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]acetamide
CID 68521859
2-amino-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]acetamide
CID 68521879
2-amino-N-(3-ethoxy-4-methoxyphenyl)acetamide
CID 43712593
2-amino-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 43708125
2-bromo-N-(5-formyl-2-methoxyphenyl)acetamide
CID 169448896
(E)-1-(3-amino-4-methoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978721
[4-[(2S)-2-amino-3-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 11606329

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide?
The IUPAC name of 2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide (CID 90712287) is 2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide.
What is the SMILES notation for 2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide?
The canonical SMILES for 2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide is CCOc1cc(C(=O)C(C)=Cc2ccc(OC)c(NC(=O)CN)c2)cc2c1OCO2.
What is the InChIKey of 2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide?
The InChIKey is NNMLKXNWBHQQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-4-28-18-9-15(10-19-22(18)30-12-29-19)21(26)13(2)7-14-5-6-17(27-3)16(8-14)24-20(25)11-23/h5-10H,4,11-12,23H2,1-3H3,(H,24,25).
What are the key properties of 2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide?
2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide has a molecular weight of 412.44 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 90712287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).