4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide

C19H19ClN2O5 — CID 7669598

IUPAC4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19ClN2O5/c1-11(2)18(12-4-6-16-17(10-12)27-8-7-26-16)21-19(23)13-3-5-14(20)15(9-13)22(24)25/h3-6,9-11,18H,7-8H2,1-2H3,(H,21,23)/t18-/m1/s1
InChIKeyNTIITNOIPIJOSD-GOSISDBHSA-N
MW390.82 g/mol
LogP4.15
Rot. Bonds5

About 4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide

4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide (PubChem CID 7669598) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide
PubChem CID7669598
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19ClN2O5/c1-11(2)18(12-4-6-16-17(10-12)27-8-7-26-16)21-19(23)13-3-5-14(20)15(9-13)22(24)25/h3-6,9-11,18H,7-8H2,1-2H3,(H,21,23)/t18-/m1/s1
InChIKeyNTIITNOIPIJOSD-GOSISDBHSA-N
XLogP4.15
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.15
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-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-nitrobenzamide
CID 9258491
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide
CID 16960350
4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide
CID 7670836
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 8895348
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-nitrobenzamide
CID 55387773
4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-nitrobenzamide
CID 9257723
4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide
CID 55395120
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 26373217
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 51177620
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide
CID 9258458

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide (CID 7669598) is 4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide is CC(C)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide?
The InChIKey is NTIITNOIPIJOSD-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-11(2)18(12-4-6-16-17(10-12)27-8-7-26-16)21-19(23)13-3-5-14(20)15(9-13)22(24)25/h3-6,9-11,18H,7-8H2,1-2H3,(H,21,23)/t18-/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide?
4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide has a molecular weight of 390.82 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide is sourced from PubChem (CID 7669598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).