N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide

C22H24ClNO4 — CID 153435176

IUPACN-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide
SMILESC=CCOc1cc(C(C)C)ccc1CN(C(=O)CCl)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24ClNO4/c1-4-9-26-20-10-16(15(2)3)5-6-17(20)13-24(22(25)12-23)18-7-8-19-21(11-18)28-14-27-19/h4-8,10-11,15H,1,9,12-14H2,2-3H3
InChIKeyHDLXFSMROMGASD-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.88
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide (PubChem CID 153435176) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide
PubChem CID153435176
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide
SMILESC=CCOc1cc(C(C)C)ccc1CN(C(=O)CCl)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24ClNO4/c1-4-9-26-20-10-16(15(2)3)5-6-17(20)13-24(22(25)12-23)18-7-8-19-21(11-18)28-14-27-19/h4-8,10-11,15H,1,9,12-14H2,2-3H3
InChIKeyHDLXFSMROMGASD-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-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide
CID 139528305
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
2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide
CID 153435179
2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide
CID 139520185
2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772642
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-(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-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide
CID 39384116
3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one
CID 118186733
5-[(1R)-1-(4-methoxyphenyl)ethyl]-6-prop-2-enoxy-1,3-benzodioxole
CID 6992694
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 110769403

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide (CID 153435176) is N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide is C=CCOc1cc(C(C)C)ccc1CN(C(=O)CCl)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide?
The InChIKey is HDLXFSMROMGASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4/c1-4-9-26-20-10-16(15(2)3)5-6-17(20)13-24(22(25)12-23)18-7-8-19-21(11-18)28-14-27-19/h4-8,10-11,15H,1,9,12-14H2,2-3H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-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 N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide is sourced from PubChem (CID 153435176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).