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

C21H22ClNO4 — CID 139528318

IUPACN-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide
SMILESC=CCOc1ccccc1CN(C(=O)C(Cl)CC)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22ClNO4/c1-3-11-25-18-8-6-5-7-15(18)13-23(21(24)17(22)4-2)16-9-10-19-20(12-16)27-14-26-19/h3,5-10,12,17H,1,4,11,13-14H2,2H3
InChIKeyWONQWOAPQBOHCS-UHFFFAOYSA-N
MW387.86 g/mol
LogP4.53
Rot. Bonds8

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

N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide (PubChem CID 139528318) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide
PubChem CID139528318
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide
SMILESC=CCOc1ccccc1CN(C(=O)C(Cl)CC)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22ClNO4/c1-3-11-25-18-8-6-5-7-15(18)13-23(21(24)17(22)4-2)16-9-10-19-20(12-16)27-14-26-19/h3,5-10,12,17H,1,4,11,13-14H2,2H3
InChIKeyWONQWOAPQBOHCS-UHFFFAOYSA-N
XLogP4.53
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.53
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)-N-[(2-prop-2-enoxyphenyl)methyl]propanamide
CID 167100332
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)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide
CID 153435176
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)-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-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
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-[(2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17123243
3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide
CID 28795490

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide (CID 139528318) is N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide is C=CCOc1ccccc1CN(C(=O)C(Cl)CC)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide?
The InChIKey is WONQWOAPQBOHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-3-11-25-18-8-6-5-7-15(18)13-23(21(24)17(22)4-2)16-9-10-19-20(12-16)27-14-26-19/h3,5-10,12,17H,1,4,11,13-14H2,2H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide?
N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide has a molecular weight of 387.86 g/mol, XLogP of 4.53, 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-[(2-prop-2-enoxyphenyl)methyl]butanamide is sourced from PubChem (CID 139528318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).