N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C26H26N2O4 — CID 2921902

IUPACN-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C26H26N2O4/c1-18(11-12-19-7-3-2-4-8-19)27-25(29)20-13-15-21(16-14-20)28-26(30)24-17-31-22-9-5-6-10-23(22)32-24/h2-10,13-16,18,24H,11-12,17H2,1H3,(H,27,29)(H,28,30)
InChIKeyYTMGFGDNIFDFJG-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.22
Rot. Bonds7

About N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2921902) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2921902
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC NameN-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C26H26N2O4/c1-18(11-12-19-7-3-2-4-8-19)27-25(29)20-13-15-21(16-14-20)28-26(30)24-17-31-22-9-5-6-10-23(22)32-24/h2-10,13-16,18,24H,11-12,17H2,1H3,(H,27,29)(H,28,30)
InChIKeyYTMGFGDNIFDFJG-UHFFFAOYSA-N
XLogP4.22
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2436876
4-(carbamoylamino)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 26013431
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2196918
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3147781
(3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731093
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
N-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950939
N-(4-bromobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83178665
N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83180654
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62092392

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2921902) is N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(CCc1ccccc1)NC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1.
What is the InChIKey of N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YTMGFGDNIFDFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-18(11-12-19-7-3-2-4-8-19)27-25(29)20-13-15-21(16-14-20)28-26(30)24-17-31-22-9-5-6-10-23(22)32-24/h2-10,13-16,18,24H,11-12,17H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 430.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2921902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).