N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide

C21H25NO4 — CID 1120179

IUPACN-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)N[C@H](C)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C21H25NO4/c1-14(2)12-24-17-10-8-16(9-11-17)21(23)22-15(3)20-13-25-18-6-4-5-7-19(18)26-20/h4-11,14-15,20H,12-13H2,1-3H3,(H,22,23)/t15-,20+/m1/s1
InChIKeyJMCDRUGSLQVARZ-QRWLVFNGSA-N
MW355.43 g/mol
LogP3.68
Rot. Bonds6

About N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide

N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide (PubChem CID 1120179) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide
PubChem CID1120179
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC NameN-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)N[C@H](C)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C21H25NO4/c1-14(2)12-24-17-10-8-16(9-11-17)21(23)22-15(3)20-13-25-18-6-4-5-7-19(18)26-20/h4-11,14-15,20H,12-13H2,1-3H3,(H,22,23)/t15-,20+/m1/s1
InChIKeyJMCDRUGSLQVARZ-QRWLVFNGSA-N
XLogP3.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide
CID 1120176
N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-propoxybenzamide
CID 7105997
N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide
CID 2852148
4-butoxy-N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide
CID 7117730
4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide
CID 7117731
N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxy-4-propoxybenzamide
CID 7431196
N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-methoxy-4-propoxybenzamide
CID 3135712
N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-phenoxypropanamide
CID 746117
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 1212099
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]acetamide
CID 3135715
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]furan-2-carboxamide
CID 878326
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]decanediamide
CID 7564254

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide (CID 1120179) is N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)N[C@H](C)[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is JMCDRUGSLQVARZ-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14(2)12-24-17-10-8-16(9-11-17)21(23)22-15(3)20-13-25-18-6-4-5-7-19(18)26-20/h4-11,14-15,20H,12-13H2,1-3H3,(H,22,23)/t15-,20+/m1/s1.
What are the key properties of N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide?
N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 355.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 1120179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).