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

C30H40N2O6 — CID 7564254

IUPACN-[(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
SMILESC[C@H](NC(=O)CCCCCCCCC(=O)N[C@H](C)[C@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C30H40N2O6/c1-21(27-19-35-23-13-9-11-15-25(23)37-27)31-29(33)17-7-5-3-4-6-8-18-30(34)32-22(2)28-20-36-24-14-10-12-16-26(24)38-28/h9-16,21-22,27-28H,3-8,17-20H2,1-2H3,(H,31,33)(H,32,34)/t21-,22+,27-,28+
InChIKeyPZRMTWUETISIOM-BFHHXVSESA-N
MW524.66 g/mol
LogP4.80
Rot. Bonds13

About 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

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 (PubChem CID 7564254) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID7564254
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC NameN-[(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
SMILESC[C@H](NC(=O)CCCCCCCCC(=O)N[C@H](C)[C@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C30H40N2O6/c1-21(27-19-35-23-13-9-11-15-25(23)37-27)31-29(33)17-7-5-3-4-6-8-18-30(34)32-22(2)28-20-36-24-14-10-12-16-26(24)38-28/h9-16,21-22,27-28H,3-8,17-20H2,1-2H3,(H,31,33)(H,32,34)/t21-,22+,27-,28+
InChIKeyPZRMTWUETISIOM-BFHHXVSESA-N
XLogP4.80
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]acetamide
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N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-morpholin-4-ylpropanamide
CID 749508
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-piperidin-1-ylacetamide
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N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 1114583
(2R)-N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-hydroxy-3-(propan-2-ylamino)propanamide
CID 163068888
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]furan-2-carboxamide
CID 878326
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
N'-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-N-(4-methylphenyl)oxamide
CID 2951203
N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide
CID 2852148
N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide
CID 1120179
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide
CID 1120176

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)CCCCCCCCC(=O)N[C@H](C)[C@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of 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?
The InChIKey is PZRMTWUETISIOM-BFHHXVSESA-N. The full InChI is InChI=1S/C30H40N2O6/c1-21(27-19-35-23-13-9-11-15-25(23)37-27)31-29(33)17-7-5-3-4-6-8-18-30(34)32-22(2)28-20-36-24-14-10-12-16-26(24)38-28/h9-16,21-22,27-28H,3-8,17-20H2,1-2H3,(H,31,33)(H,32,34)/t21-,22+,27-,28+.
What are the key properties of 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?
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 has a molecular weight of 524.66 g/mol, XLogP of 4.80, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7564254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).