(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethoxyanilino)propanamide

C19H22N2O5 — CID 29375490

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethoxyanilino)propanamide
SMILESCOc1ccc(N[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(OC)c1
InChIInChI=1S/C19H22N2O5/c1-12(20-15-6-5-14(23-2)11-17(15)24-3)19(22)21-13-4-7-16-18(10-13)26-9-8-25-16/h4-7,10-12,20H,8-9H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyVCSKXDJDASWSED-LBPRGKRZSA-N
MW358.39 g/mol
LogP2.91
Rot. Bonds6

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethoxyanilino)propanamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethoxyanilino)propanamide (PubChem CID 29375490) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethoxyanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethoxyanilino)propanamide
PubChem CID29375490
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethoxyanilino)propanamide
SMILESCOc1ccc(N[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(OC)c1
InChIInChI=1S/C19H22N2O5/c1-12(20-15-6-5-14(23-2)11-17(15)24-3)19(22)21-13-4-7-16-18(10-13)26-9-8-25-16/h4-7,10-12,20H,8-9H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyVCSKXDJDASWSED-LBPRGKRZSA-N
XLogP2.91
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethoxyanilino)propanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethoxyanilino)propanamide (CID 29375490) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethoxyanilino)propanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethoxyanilino)propanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethoxyanilino)propanamide is COc1ccc(N[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(OC)c1.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethoxyanilino)propanamide?
The InChIKey is VCSKXDJDASWSED-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-12(20-15-6-5-14(23-2)11-17(15)24-3)19(22)21-13-4-7-16-18(10-13)26-9-8-25-16/h4-7,10-12,20H,8-9H2,1-3H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethoxyanilino)propanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethoxyanilino)propanamide has a molecular weight of 358.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethoxyanilino)propanamide is sourced from PubChem (CID 29375490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).