N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide

C20H22N2O4 — CID 27160887

IUPACN-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H22N2O4/c1-14-5-2-3-6-16(14)20(24)21-10-9-19(23)22-15-7-8-17-18(13-15)26-12-4-11-25-17/h2-3,5-8,13H,4,9-12H2,1H3,(H,21,24)(H,22,23)
InChIKeySBYNOHBCGQTESV-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.91
Rot. Bonds5

About N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide

N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide (PubChem CID 27160887) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide
PubChem CID27160887
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H22N2O4/c1-14-5-2-3-6-16(14)20(24)21-10-9-19(23)22-15-7-8-17-18(13-15)26-12-4-11-25-17/h2-3,5-8,13H,4,9-12H2,1H3,(H,21,24)(H,22,23)
InChIKeySBYNOHBCGQTESV-UHFFFAOYSA-N
XLogP2.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
CID 32513029
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-methylphenyl)sulfonylamino]propanamide
CID 110370751
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
2-methyl-N-[3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]benzamide
CID 26017533
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 51160449
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
CID 79200438
methyl 4-[3-[(2-methylbenzoyl)amino]propanoylamino]benzoate
CID 26688492
3-acetamido-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]propanamide
CID 110606365
N-[3-[4-[cyclohexyl(methyl)amino]-3-fluoroanilino]-3-oxopropyl]-2-methylbenzamide
CID 55802521
N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide
CID 46529788
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide?
The IUPAC name of N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide (CID 27160887) is N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide?
The canonical SMILES for N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCC(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide?
The InChIKey is SBYNOHBCGQTESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-5-2-3-6-16(14)20(24)21-10-9-19(23)22-15-7-8-17-18(13-15)26-12-4-11-25-17/h2-3,5-8,13H,4,9-12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide?
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide has a molecular weight of 354.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide is sourced from PubChem (CID 27160887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).