N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide

C22H23NO4 — CID 38219690

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)CCC2)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C22H23NO4/c24-19(17-9-8-15-4-3-5-16(15)12-17)10-11-22(25)23-13-18-14-26-20-6-1-2-7-21(20)27-18/h1-2,6-9,12,18H,3-5,10-11,13-14H2,(H,23,25)/t18-/m0/s1
InChIKeyMHCFLDXLNYITNP-SFHVURJKSA-N
MW365.43 g/mol
LogP3.09
Rot. Bonds6

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide (PubChem CID 38219690) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
PubChem CID38219690
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)CCC2)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C22H23NO4/c24-19(17-9-8-15-4-3-5-16(15)12-17)10-11-22(25)23-13-18-14-26-20-6-1-2-7-21(20)27-18/h1-2,6-9,12,18H,3-5,10-11,13-14H2,(H,23,25)/t18-/m0/s1
InChIKeyMHCFLDXLNYITNP-SFHVURJKSA-N
XLogP3.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
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CID 1251106
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
2,3-dihydro-1,4-benzodioxin-3-yl(2,3-dihydro-1H-inden-5-yl)methanone
CID 43161080
4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108323
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide
CID 2453420
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide
CID 61249529
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-piperidin-1-ium-1-ylacetamide
CID 4051778
5-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpentanamide
CID 82012034
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide (CID 38219690) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide is O=C(CCC(=O)c1ccc2c(c1)CCC2)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide?
The InChIKey is MHCFLDXLNYITNP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23NO4/c24-19(17-9-8-15-4-3-5-16(15)12-17)10-11-22(25)23-13-18-14-26-20-6-1-2-7-21(20)27-18/h1-2,6-9,12,18H,3-5,10-11,13-14H2,(H,23,25)/t18-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide has a molecular weight of 365.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide is sourced from PubChem (CID 38219690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).