2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide

C22H24ClNO4 — CID 153435179

IUPAC2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide
SMILESC=CCOc1ccccc1CN(C(=O)CCl)c1cc2c(cc1C(C)C)OCO2
InChIInChI=1S/C22H24ClNO4/c1-4-9-26-19-8-6-5-7-16(19)13-24(22(25)12-23)18-11-21-20(27-14-28-21)10-17(18)15(2)3/h4-8,10-11,15H,1,9,12-14H2,2-3H3
InChIKeyGQMXVAYFWOIECK-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.88
Rot. Bonds8

About 2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide

2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide (PubChem CID 153435179) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide
PubChem CID153435179
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide
SMILESC=CCOc1ccccc1CN(C(=O)CCl)c1cc2c(cc1C(C)C)OCO2
InChIInChI=1S/C22H24ClNO4/c1-4-9-26-19-8-6-5-7-16(19)13-24(22(25)12-23)18-11-21-20(27-14-28-21)10-17(18)15(2)3/h4-8,10-11,15H,1,9,12-14H2,2-3H3
InChIKeyGQMXVAYFWOIECK-UHFFFAOYSA-N
XLogP4.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide
CID 153435176
N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]propanamide
CID 167100332
2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide
CID 139520185
N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide
CID 139528318
N-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide
CID 139528305
2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772642
2-chloro-N-[(2-ethoxyphenyl)methyl]-N-prop-2-enylacetamide
CID 39366816
3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one
CID 118186733
1-[(6-propan-2-yl-1,3-benzodioxol-5-yl)oxy]pent-4-en-2-ol
CID 162744144
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
2-[(6-propan-2-yl-1,3-benzodioxol-5-yl)oxy]ethanol
CID 170242933
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 11988163

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide?
The IUPAC name of 2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide (CID 153435179) is 2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide is C=CCOc1ccccc1CN(C(=O)CCl)c1cc2c(cc1C(C)C)OCO2.
What is the InChIKey of 2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide?
The InChIKey is GQMXVAYFWOIECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4/c1-4-9-26-19-8-6-5-7-16(19)13-24(22(25)12-23)18-11-21-20(27-14-28-21)10-17(18)15(2)3/h4-8,10-11,15H,1,9,12-14H2,2-3H3.
What are the key properties of 2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide?
2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide has a molecular weight of 401.89 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide is sourced from PubChem (CID 153435179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).