N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide

C18H18ClNO4 — CID 43907223

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide
SMILESCCC(Oc1ccccc1Cl)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18ClNO4/c1-2-14(24-15-6-4-3-5-13(15)19)18(21)20-10-12-7-8-16-17(9-12)23-11-22-16/h3-9,14H,2,10-11H2,1H3,(H,20,21)
InChIKeyVXYNQEWRRWYAGA-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.54
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide (PubChem CID 43907223) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide
PubChem CID43907223
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide
SMILESCCC(Oc1ccccc1Cl)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18ClNO4/c1-2-14(24-15-6-4-3-5-13(15)19)18(21)20-10-12-7-8-16-17(9-12)23-11-22-16/h3-9,14H,2,10-11H2,1H3,(H,20,21)
InChIKeyVXYNQEWRRWYAGA-UHFFFAOYSA-N
XLogP3.54
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenoxy)butanamide
CID 132760630
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide
CID 7443270
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide
CID 28564509
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide
CID 43904877
(2S)-2-(2-chlorophenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 92683061
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92676118
N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133184927
2-(2-chlorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 46767921
2-(2-chlorophenoxy)-N-[2-(2-chlorophenoxy)ethyl]butanamide
CID 133239938
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 41477330

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide (CID 43907223) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide is CCC(Oc1ccccc1Cl)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide?
The InChIKey is VXYNQEWRRWYAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-2-14(24-15-6-4-3-5-13(15)19)18(21)20-10-12-7-8-16-17(9-12)23-11-22-16/h3-9,14H,2,10-11H2,1H3,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide has a molecular weight of 347.80 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide is sourced from PubChem (CID 43907223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).