N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide

C20H23N3O6 — CID 39966308

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23N3O6/c1-13(14-3-6-18-19(11-14)29-10-9-28-18)22-20(24)16-12-15(23(25)26)4-5-17(16)21-7-8-27-2/h3-6,11-13,21H,7-10H2,1-2H3,(H,22,24)/t13-/m0/s1
InChIKeyVPSMEOYEICHHAZ-ZDUSSCGKSA-N
MW401.42 g/mol
LogP2.92
Rot. Bonds8

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide (PubChem CID 39966308) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide
PubChem CID39966308
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23N3O6/c1-13(14-3-6-18-19(11-14)29-10-9-28-18)22-20(24)16-12-15(23(25)26)4-5-17(16)21-7-8-27-2/h3-6,11-13,21H,7-10H2,1-2H3,(H,22,24)/t13-/m0/s1
InChIKeyVPSMEOYEICHHAZ-ZDUSSCGKSA-N
XLogP2.92
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55579404
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide
CID 31675916
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide
CID 55862096
N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55360649
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684953
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide
CID 92656297
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133165116
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 18143591
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(methoxymethyl)furan-2-carboxamide
CID 78824798
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 133230564
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 51177620

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide (CID 39966308) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide is COCCNc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide?
The InChIKey is VPSMEOYEICHHAZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-13(14-3-6-18-19(11-14)29-10-9-28-18)22-20(24)16-12-15(23(25)26)4-5-17(16)21-7-8-27-2/h3-6,11-13,21H,7-10H2,1-2H3,(H,22,24)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide has a molecular weight of 401.42 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide is sourced from PubChem (CID 39966308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).