3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide

C21H26N2O3 — CID 109037184

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)CCNc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26N2O3/c1-14(2)17-6-4-5-15(3)21(17)23-20(24)9-10-22-16-7-8-18-19(13-16)26-12-11-25-18/h4-8,13-14,22H,9-12H2,1-3H3,(H,23,24)
InChIKeyCXMRCMLYVCMIEG-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.33
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide (PubChem CID 109037184) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
PubChem CID109037184
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)CCNc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26N2O3/c1-14(2)17-6-4-5-15(3)21(17)23-20(24)9-10-22-16-7-8-18-19(13-16)26-12-11-25-18/h4-8,13-14,22H,9-12H2,1-3H3,(H,23,24)
InChIKeyCXMRCMLYVCMIEG-UHFFFAOYSA-N
XLogP4.33
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide
CID 109034407
3-(2,6-diethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 109037137
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569
1-N-(1,3-benzodioxol-5-yl)-1-N'-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982189
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113120102
3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 139806981
N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042186
N-(2-methyl-6-propan-2-ylphenyl)-3-methylsulfanylpropanamide
CID 112789085
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 113217395
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,6-dimethylphenyl)oxamide
CID 45000357
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108947213
N-(2-methyl-6-propan-2-ylphenyl)-3-morpholin-4-ylpropanamide
CID 47093071

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide (CID 109037184) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide is Cc1cccc(C(C)C)c1NC(=O)CCNc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The InChIKey is CXMRCMLYVCMIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(2)17-6-4-5-15(3)21(17)23-20(24)9-10-22-16-7-8-18-19(13-16)26-12-11-25-18/h4-8,13-14,22H,9-12H2,1-3H3,(H,23,24).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide has a molecular weight of 354.45 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 109037184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).