3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide

C18H18ClNO3 — CID 36913411

IUPAC3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
SMILESO=C(CCc1ccccc1Cl)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18ClNO3/c19-15-4-2-1-3-14(15)6-8-18(21)20-12-13-5-7-16-17(11-13)23-10-9-22-16/h1-5,7,11H,6,8-10,12H2,(H,20,21)
InChIKeyDAWCQJVMXPGGCI-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.36
Rot. Bonds5

About 3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide

3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide (PubChem CID 36913411) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
PubChem CID36913411
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
SMILESO=C(CCc1ccccc1Cl)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18ClNO3/c19-15-4-2-1-3-14(15)6-8-18(21)20-12-13-5-7-16-17(11-13)23-10-9-22-16/h1-5,7,11H,6,8-10,12H2,(H,20,21)
InChIKeyDAWCQJVMXPGGCI-UHFFFAOYSA-N
XLogP3.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyphenyl)propanamide
CID 31136988
1-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)urea
CID 51168557
N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109021441
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31949495
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
CID 55833674
3-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]propanamide
CID 38089852
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 25295476
4-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carboxamide
CID 27537986
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride
CID 119307654
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 18132676
1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide
CID 51271802

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide (CID 36913411) is 3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide is O=C(CCc1ccccc1Cl)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide?
The InChIKey is DAWCQJVMXPGGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-15-4-2-1-3-14(15)6-8-18(21)20-12-13-5-7-16-17(11-13)23-10-9-22-16/h1-5,7,11H,6,8-10,12H2,(H,20,21).
What are the key properties of 3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide?
3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide has a molecular weight of 331.80 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide is sourced from PubChem (CID 36913411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).