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

C22H24ClNO4 — CID 139520185

IUPAC2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide
SMILESC=CCOc1ccccc1CN(C(=O)CCl)c1ccc2c(c1)OC(C(C)C)O2
InChIInChI=1S/C22H24ClNO4/c1-4-11-26-18-8-6-5-7-16(18)14-24(21(25)13-23)17-9-10-19-20(12-17)28-22(27-19)15(2)3/h4-10,12,15,22H,1,11,13-14H2,2-3H3
InChIKeyKQQUKHPPWHKTDL-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.78
Rot. Bonds8

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

2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide (PubChem CID 139520185) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide
PubChem CID139520185
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide
SMILESC=CCOc1ccccc1CN(C(=O)CCl)c1ccc2c(c1)OC(C(C)C)O2
InChIInChI=1S/C22H24ClNO4/c1-4-11-26-18-8-6-5-7-16(18)14-24(21(25)13-23)17-9-10-19-20(12-17)28-22(27-19)15(2)3/h4-10,12,15,22H,1,11,13-14H2,2-3H3
InChIKeyKQQUKHPPWHKTDL-UHFFFAOYSA-N
XLogP4.78
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 ≤ 54.78
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-(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-[(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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-enoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119688417
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-chloro-N-[(2-ethoxyphenyl)methyl]-N-prop-2-enylacetamide
CID 39366816
N-ethyl-N-[(2-prop-2-enoxyphenyl)methyl]-2-pyridin-2-ylacetamide
CID 46999749
2-chloro-1-(2-prop-2-enoxyphenyl)ethanone
CID 12579607
N,N-dimethyl-3-[(2-prop-2-enoxyphenyl)methylamino]propanamide
CID 54935293

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide?
The IUPAC name of 2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide (CID 139520185) is 2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide is C=CCOc1ccccc1CN(C(=O)CCl)c1ccc2c(c1)OC(C(C)C)O2.
What is the InChIKey of 2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide?
The InChIKey is KQQUKHPPWHKTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4/c1-4-11-26-18-8-6-5-7-16(18)14-24(21(25)13-23)17-9-10-19-20(12-17)28-22(27-19)15(2)3/h4-10,12,15,22H,1,11,13-14H2,2-3H3.
What are the key properties of 2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide?
2-chloro-N-(2-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 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide is sourced from PubChem (CID 139520185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).