N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide

C22H27NO4 — CID 9258039

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide
SMILESCc1ccccc1OCCC(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C
InChIInChI=1S/C22H27NO4/c1-15(2)22(17-8-9-19-20(14-17)27-13-12-26-19)23-21(24)10-11-25-18-7-5-4-6-16(18)3/h4-9,14-15,22H,10-13H2,1-3H3,(H,23,24)/t22-/m0/s1
InChIKeyOKRXRUUQSQHXNI-QFIPXVFZSA-N
MW369.46 g/mol
LogP4.05
Rot. Bonds7

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide (PubChem CID 9258039) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide
PubChem CID9258039
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide
SMILESCc1ccccc1OCCC(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C
InChIInChI=1S/C22H27NO4/c1-15(2)22(17-8-9-19-20(14-17)27-13-12-26-19)23-21(24)10-11-25-18-7-5-4-6-16(18)3/h4-9,14-15,22H,10-13H2,1-3H3,(H,23,24)/t22-/m0/s1
InChIKeyOKRXRUUQSQHXNI-QFIPXVFZSA-N
XLogP4.05
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2,5-dimethylphenoxy)propanamide
CID 7669743
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide
CID 134052781
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2,6-dimethylphenoxy)acetamide
CID 9258214
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2,6-dimethylphenoxy)acetamide
CID 18198354
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methoxybutanamide
CID 94232170
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-methoxyphenoxy)acetamide
CID 7669767
2-(2-chlorophenoxy)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 9011762
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2,3-dimethylphenoxy)propanamide
CID 55594384
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2,3-dimethylphenoxy)propanamide
CID 55923384
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197539
2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide
CID 42896332
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide (CID 9258039) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide is Cc1ccccc1OCCC(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide?
The InChIKey is OKRXRUUQSQHXNI-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15(2)22(17-8-9-19-20(14-17)27-13-12-26-19)23-21(24)10-11-25-18-7-5-4-6-16(18)3/h4-9,14-15,22H,10-13H2,1-3H3,(H,23,24)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide has a molecular weight of 369.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide is sourced from PubChem (CID 9258039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).