(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide

C22H26N2O5 — CID 95767292

IUPAC(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide
SMILESCOc1ccc(CC(=O)NO[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)cc1OC
InChIInChI=1S/C22H26N2O5/c1-14(22(26)23-18-9-8-16-5-4-6-17(16)13-18)29-24-21(25)12-15-7-10-19(27-2)20(11-15)28-3/h7-11,13-14H,4-6,12H2,1-3H3,(H,23,26)(H,24,25)/t14-/m0/s1
InChIKeyRQRWEMLDODIJIC-AWEZNQCLSA-N
MW398.46 g/mol
LogP2.81
Rot. Bonds8

About (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide

(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide (PubChem CID 95767292) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide
PubChem CID95767292
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide
SMILESCOc1ccc(CC(=O)NO[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)cc1OC
InChIInChI=1S/C22H26N2O5/c1-14(22(26)23-18-9-8-16-5-4-6-17(16)13-18)29-24-21(25)12-15-7-10-19(27-2)20(11-15)28-3/h7-11,13-14H,4-6,12H2,1-3H3,(H,23,26)(H,24,25)/t14-/m0/s1
InChIKeyRQRWEMLDODIJIC-AWEZNQCLSA-N
XLogP2.81
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-acetyl-2-methoxyphenoxy)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 8730672
2-(3,4-dimethoxyphenyl)-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 7498752
2-[1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl]oxy-4-methoxybenzamide
CID 18097226
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7210908
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 8988355
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8535807
2-amino-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 24704164
2-(2-bromo-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 9369462
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766423
methyl 2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]propanoate
CID 60645922
[1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-acetamidopropanoate
CID 45354771
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
CID 8949828

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide (CID 95767292) is (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide is COc1ccc(CC(=O)NO[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)cc1OC.
What is the InChIKey of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide?
The InChIKey is RQRWEMLDODIJIC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14(22(26)23-18-9-8-16-5-4-6-17(16)13-18)29-24-21(25)12-15-7-10-19(27-2)20(11-15)28-3/h7-11,13-14H,4-6,12H2,1-3H3,(H,23,26)(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide?
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide has a molecular weight of 398.46 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide is sourced from PubChem (CID 95767292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).