4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide

C22H27N3O8 — CID 55746037

IUPAC4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide
SMILESCCNC(=O)COc1ccc(CNC(=O)c2cc(OC)c(OCC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C22H27N3O8/c1-5-23-21(26)13-33-17-8-7-14(9-18(17)30-3)12-24-22(27)15-10-19(31-4)20(32-6-2)11-16(15)25(28)29/h7-11H,5-6,12-13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyNAAWRKHKNNPGBM-UHFFFAOYSA-N
MW461.47 g/mol
LogP2.46
Rot. Bonds12

About 4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide

4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide (PubChem CID 55746037) has the molecular formula C22H27N3O8 and a molecular weight of 461.47 g/mol. Its IUPAC name is 4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide
PubChem CID55746037
Molecular FormulaC22H27N3O8
Molecular Weight461.47 g/mol
Exact Mass461.18
IUPAC Name4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide
SMILESCCNC(=O)COc1ccc(CNC(=O)c2cc(OC)c(OCC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C22H27N3O8/c1-5-23-21(26)13-33-17-8-7-14(9-18(17)30-3)12-24-22(27)15-10-19(31-4)20(32-6-2)11-16(15)25(28)29/h7-11H,5-6,12-13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyNAAWRKHKNNPGBM-UHFFFAOYSA-N
XLogP2.46
TPSA138.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55706342
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 26953131
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
4-ethoxy-5-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]-2-nitrobenzamide
CID 55539218
N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9402079
5-ethoxy-4-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 16962072
5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide
CID 55708025
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 37269964

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide (CID 55746037) is 4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide is CCNC(=O)COc1ccc(CNC(=O)c2cc(OC)c(OCC)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide?
The InChIKey is NAAWRKHKNNPGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O8/c1-5-23-21(26)13-33-17-8-7-14(9-18(17)30-3)12-24-22(27)15-10-19(31-4)20(32-6-2)11-16(15)25(28)29/h7-11H,5-6,12-13H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of 4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide?
4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide has a molecular weight of 461.47 g/mol, XLogP of 2.46, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 55746037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).