N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide

C18H18N2O6 — CID 35065979

IUPACN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6/c1-3-24-15-6-5-13(8-14(15)20(22)23)18(21)19-11(2)12-4-7-16-17(9-12)26-10-25-16/h4-9,11H,3,10H2,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyCTRUGISWQXGOBI-NSHDSACASA-N
MW358.35 g/mol
LogP3.21
Rot. Bonds6

About N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 35065979) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide
PubChem CID35065979
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6/c1-3-24-15-6-5-13(8-14(15)20(22)23)18(21)19-11(2)12-4-7-16-17(9-12)26-10-25-16/h4-9,11H,3,10H2,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyCTRUGISWQXGOBI-NSHDSACASA-N
XLogP3.21
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 9418967
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide
CID 9391669
4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide
CID 84999684
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 51177620
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936
N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392488
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
4-ethoxy-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-nitrobenzamide
CID 9264106
N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide
CID 24625895
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 24610188
[(2R)-2-[(4-ethoxy-3-nitrobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8938097
N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 41415174

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide (CID 35065979) is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is CTRUGISWQXGOBI-NSHDSACASA-N. The full InChI is InChI=1S/C18H18N2O6/c1-3-24-15-6-5-13(8-14(15)20(22)23)18(21)19-11(2)12-4-7-16-17(9-12)26-10-25-16/h4-9,11H,3,10H2,1-2H3,(H,19,21)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide?
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 358.35 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 35065979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).