N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide

C22H27NO4 — CID 134038047

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)NCC2COc3ccccc3O2)c1
InChIInChI=1S/C22H27NO4/c1-14(2)18-10-9-15(3)11-21(18)26-16(4)22(24)23-12-17-13-25-19-7-5-6-8-20(19)27-17/h5-11,14,16-17H,12-13H2,1-4H3,(H,23,24)
InChIKeyBUSRFBBFVDCZSZ-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.84
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide (PubChem CID 134038047) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
PubChem CID134038047
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)NCC2COc3ccccc3O2)c1
InChIInChI=1S/C22H27NO4/c1-14(2)18-10-9-15(3)11-21(18)26-16(4)22(24)23-12-17-13-25-19-7-5-6-8-20(19)27-17/h5-11,14,16-17H,12-13H2,1-4H3,(H,23,24)
InChIKeyBUSRFBBFVDCZSZ-UHFFFAOYSA-N
XLogP3.84
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 100580035
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046
(2S)-2-(2,4-dichlorophenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7758495
(2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 38450169
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010612
(2S)-2-(4-bromophenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 95245306
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010613
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
CID 108878886
(2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 100577812
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethylphenoxy)acetamide
CID 8872816
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide
CID 100580158
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide (CID 134038047) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide is Cc1ccc(C(C)C)c(OC(C)C(=O)NCC2COc3ccccc3O2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The InChIKey is BUSRFBBFVDCZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-14(2)18-10-9-15(3)11-21(18)26-16(4)22(24)23-12-17-13-25-19-7-5-6-8-20(19)27-17/h5-11,14,16-17H,12-13H2,1-4H3,(H,23,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide has a molecular weight of 369.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 134038047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).