4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide

C22H26N2O6 — CID 48523603

IUPAC4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESCCOc1ccc(C(=O)N(Cc2cccc(OC)c2)CC2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N2O6/c1-3-29-21-10-9-17(13-20(21)24(26)27)22(25)23(15-19-8-5-11-30-19)14-16-6-4-7-18(12-16)28-2/h4,6-7,9-10,12-13,19H,3,5,8,11,14-15H2,1-2H3
InChIKeyFLQVKARTRUNZHB-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.82
Rot. Bonds9

About 4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide

4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 48523603) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide
PubChem CID48523603
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESCCOc1ccc(C(=O)N(Cc2cccc(OC)c2)CC2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N2O6/c1-3-29-21-10-9-17(13-20(21)24(26)27)22(25)23(15-19-8-5-11-30-19)14-16-6-4-7-18(12-16)28-2/h4,6-7,9-10,12-13,19H,3,5,8,11,14-15H2,1-2H3
InChIKeyFLQVKARTRUNZHB-UHFFFAOYSA-N
XLogP3.82
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
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

3-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 124611067
N-[(3-methoxyphenyl)methyl]-2,3-dimethyl-N-(oxolan-2-ylmethyl)quinoxaline-6-carboxamide
CID 44779998
N-[(3-methoxyphenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 75387976
3-methoxy-N,N-bis(oxolan-2-ylmethyl)benzamide
CID 51090259
2-[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]pyridine-4-carboxylic acid
CID 122055429
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3,4-dimethoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42428933
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124591748
3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95050157
N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 56540159
4,5-dichloro-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 86847436
N-benzyl-N-cyclopropyl-4-ethoxy-3-nitrobenzamide
CID 38270776
4-ethoxy-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55968249

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide (CID 48523603) is 4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide is CCOc1ccc(C(=O)N(Cc2cccc(OC)c2)CC2CCCO2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is FLQVKARTRUNZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-3-29-21-10-9-17(13-20(21)24(26)27)22(25)23(15-19-8-5-11-30-19)14-16-6-4-7-18(12-16)28-2/h4,6-7,9-10,12-13,19H,3,5,8,11,14-15H2,1-2H3.
What are the key properties of 4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide?
4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 414.46 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(3-methoxyphenyl)methyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 48523603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).