N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide

C21H24N2O5 — CID 16960350

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(c2ccc3c(c2)OCCCO3)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O5/c1-13(2)20(15-7-8-18-19(12-15)28-10-4-9-27-18)22-21(24)16-6-5-14(3)17(11-16)23(25)26/h5-8,11-13,20H,4,9-10H2,1-3H3,(H,22,24)
InChIKeyRITABAXTWQUMSZ-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.19
Rot. Bonds5

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide (PubChem CID 16960350) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide
PubChem CID16960350
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(c2ccc3c(c2)OCCCO3)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O5/c1-13(2)20(15-7-8-18-19(12-15)28-10-4-9-27-18)22-21(24)16-6-5-14(3)17(11-16)23(25)26/h5-8,11-13,20H,4,9-10H2,1-3H3,(H,22,24)
InChIKeyRITABAXTWQUMSZ-UHFFFAOYSA-N
XLogP4.19
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 8895348
4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide
CID 7669598
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-nitrobenzamide
CID 9258491
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide
CID 8895054
N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 26373217
N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 41415174
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 51177620
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 51931428
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 16563720
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide (CID 16960350) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NC(c2ccc3c(c2)OCCCO3)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide?
The InChIKey is RITABAXTWQUMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13(2)20(15-7-8-18-19(12-15)28-10-4-9-27-18)22-21(24)16-6-5-14(3)17(11-16)23(25)26/h5-8,11-13,20H,4,9-10H2,1-3H3,(H,22,24).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide has a molecular weight of 384.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 16960350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).