N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide

C19H20ClNO4 — CID 78867722

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide
SMILESCc1cccc(OC(C)C(=O)NCc2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C19H20ClNO4/c1-12-4-3-5-15(8-12)25-13(2)19(22)21-11-14-9-16(20)18-17(10-14)23-6-7-24-18/h3-5,8-10,13H,6-7,11H2,1-2H3,(H,21,22)
InChIKeyDRIGDKWXESXSOZ-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.50
Rot. Bonds5

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide (PubChem CID 78867722) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide
PubChem CID78867722
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide
SMILESCc1cccc(OC(C)C(=O)NCc2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C19H20ClNO4/c1-12-4-3-5-15(8-12)25-13(2)19(22)21-11-14-9-16(20)18-17(10-14)23-6-7-24-18/h3-5,8-10,13H,6-7,11H2,1-2H3,(H,21,22)
InChIKeyDRIGDKWXESXSOZ-UHFFFAOYSA-N
XLogP3.50
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-(3-methylphenoxy)propanamide
CID 6915501
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120985752
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119720753
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea
CID 17476609
(2R)-2-(3,5-dimethylphenoxy)-N-[(3-methylphenyl)methyl]propanamide
CID 99132130
(2S)-N-[(3-methylphenyl)methyl]-2-phenoxypropanamide
CID 38295049
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958867
N-[[2-(hydroxymethyl)phenyl]methyl]-2-(3-methylphenoxy)propanamide
CID 110909100
dimethyl-[[4-[[[(2S)-2-(3-methylphenoxy)propanoyl]amino]methyl]phenyl]methyl]azanium
CID 9194529
2-(3-methylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 21366996
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 112821394

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide (CID 78867722) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide is Cc1cccc(OC(C)C(=O)NCc2cc(Cl)c3c(c2)OCCO3)c1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide?
The InChIKey is DRIGDKWXESXSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-12-4-3-5-15(8-12)25-13(2)19(22)21-11-14-9-16(20)18-17(10-14)23-6-7-24-18/h3-5,8-10,13H,6-7,11H2,1-2H3,(H,21,22).
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide has a molecular weight of 361.83 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide is sourced from PubChem (CID 78867722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).