2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide

C22H25N3O5 — CID 8772642

IUPAC2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide
SMILESC=CCOc1ccccc1CN(C(=O)CNCC(=O)NC)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N3O5/c1-3-10-28-18-7-5-4-6-16(18)14-25(22(27)13-24-12-21(26)23-2)17-8-9-19-20(11-17)30-15-29-19/h3-9,11,24H,1,10,12-15H2,2H3,(H,23,26)
InChIKeyVYONNGQLTDFERV-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.85
Rot. Bonds10

About 2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide

2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide (PubChem CID 8772642) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide
PubChem CID8772642
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide
SMILESC=CCOc1ccccc1CN(C(=O)CNCC(=O)NC)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N3O5/c1-3-10-28-18-7-5-4-6-16(18)14-25(22(27)13-24-12-21(26)23-2)17-8-9-19-20(11-17)30-15-29-19/h3-9,11,24H,1,10,12-15H2,2H3,(H,23,26)
InChIKeyVYONNGQLTDFERV-UHFFFAOYSA-N
XLogP1.85
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]propanamide
CID 167100332
N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide
CID 139528318
N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide
CID 167946058
N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide
CID 153435176
2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide
CID 139520185
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119688417
2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide
CID 153435179
N-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide
CID 139528305
3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one
CID 118186733
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 11988163
N-(1,3-benzodioxol-5-yl)-2-(ethylamino)-N-methylacetamide
CID 115157761
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17123243

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide?
The IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide (CID 8772642) is 2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide?
The canonical SMILES for 2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide is C=CCOc1ccccc1CN(C(=O)CNCC(=O)NC)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide?
The InChIKey is VYONNGQLTDFERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-3-10-28-18-7-5-4-6-16(18)14-25(22(27)13-24-12-21(26)23-2)17-8-9-19-20(11-17)30-15-29-19/h3-9,11,24H,1,10,12-15H2,2H3,(H,23,26).
What are the key properties of 2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide?
2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide has a molecular weight of 411.46 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide is sourced from PubChem (CID 8772642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).