N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide

C17H16ClNO4 — CID 2862496

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
SMILESCc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16ClNO4/c1-10-7-12(18)3-5-14(10)23-11(2)17(20)19-13-4-6-15-16(8-13)22-9-21-15/h3-8,11H,9H2,1-2H3,(H,19,20)
InChIKeyRBCKSRIYZPTARA-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.78
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide

N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide (PubChem CID 2862496) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
PubChem CID2862496
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
SMILESCc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16ClNO4/c1-10-7-12(18)3-5-14(10)23-11(2)17(20)19-13-4-6-15-16(8-13)22-9-21-15/h3-8,11H,9H2,1-2H3,(H,19,20)
InChIKeyRBCKSRIYZPTARA-UHFFFAOYSA-N
XLogP3.78
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779431
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 18076874
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide
CID 30384284
(2S)-2-(2,5-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 40793024
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
CID 3405281
2-(4-chloro-2-methylphenoxy)-N-(3,4-difluorophenyl)propanamide
CID 2932686
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide
CID 7500220
(2R)-N-(3-chloro-4-fluorophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2683063
(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 874173
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide (CID 2862496) is N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide is Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide?
The InChIKey is RBCKSRIYZPTARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-10-7-12(18)3-5-14(10)23-11(2)17(20)19-13-4-6-15-16(8-13)22-9-21-15/h3-8,11H,9H2,1-2H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide?
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide has a molecular weight of 333.77 g/mol, XLogP of 3.78, 4 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-yl)-2-(4-chloro-2-methylphenoxy)propanamide is sourced from PubChem (CID 2862496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).