N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C24H22N2O4 — CID 60596568

IUPACN-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(NC(=O)c1cccc2c1OCCO2)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C24H22N2O4/c1-16(25-24(28)20-11-6-12-21-22(20)30-14-13-29-21)18-9-5-10-19(15-18)26-23(27)17-7-3-2-4-8-17/h2-12,15-16H,13-14H2,1H3,(H,25,28)(H,26,27)
InChIKeyRBPIUVAKCINUEP-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.20
Rot. Bonds5

About N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 60596568) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID60596568
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC NameN-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(NC(=O)c1cccc2c1OCCO2)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C24H22N2O4/c1-16(25-24(28)20-11-6-12-21-22(20)30-14-13-29-21)18-9-5-10-19(15-18)26-23(27)17-7-3-2-4-8-17/h2-12,15-16H,13-14H2,1H3,(H,25,28)(H,26,27)
InChIKeyRBPIUVAKCINUEP-UHFFFAOYSA-N
XLogP4.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 95302089
methyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate
CID 110699611
N-[1-(3-acetamidophenyl)ethyl]benzamide
CID 46468162
(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid
CID 54991570
N-[1-(3-acetamidophenyl)ethyl]-2-acetylbenzamide
CID 71867003
N-[1-(3-benzamidophenyl)ethyl]pyrrolidine-1-carboxamide
CID 87003801
(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid
CID 61136399
N-[1-(3-benzamidophenyl)ethyl]-5-(diethylaminomethyl)furan-2-carboxamide
CID 47076551
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62087219
N-[2-[1-(3-benzamidophenyl)ethylamino]-2-oxoethyl]-2-chlorobenzamide
CID 46456768
N-[(1R)-1-(3-acetamidophenyl)ethyl]-2-hydroxybenzamide
CID 38518872
N-[(2R)-1-amino-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 95339712

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 60596568) is N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CC(NC(=O)c1cccc2c1OCCO2)c1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is RBPIUVAKCINUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-16(25-24(28)20-11-6-12-21-22(20)30-14-13-29-21)18-9-5-10-19(15-18)26-23(27)17-7-3-2-4-8-17/h2-12,15-16H,13-14H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 60596568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).