3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide

C21H23N3O8 — CID 55546101

IUPAC3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C21H23N3O8/c1-29-16-12-14(17(24(27)28)19(31-3)18(16)30-2)20(25)22-15-7-5-4-6-13(15)21(26)23-8-10-32-11-9-23/h4-7,12H,8-11H2,1-3H3,(H,22,25)
InChIKeyWXRIERQULLLLNW-UHFFFAOYSA-N
MW445.43 g/mol
LogP2.35
Rot. Bonds7

About 3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide

3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide (PubChem CID 55546101) has the molecular formula C21H23N3O8 and a molecular weight of 445.43 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide
PubChem CID55546101
Molecular FormulaC21H23N3O8
Molecular Weight445.43 g/mol
Exact Mass445.15
IUPAC Name3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C21H23N3O8/c1-29-16-12-14(17(24(27)28)19(31-3)18(16)30-2)20(25)22-15-7-5-4-6-13(15)21(26)23-8-10-32-11-9-23/h4-7,12H,8-11H2,1-3H3,(H,22,25)
InChIKeyWXRIERQULLLLNW-UHFFFAOYSA-N
XLogP2.35
TPSA129.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
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-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55923891
2-methyl-N-[2-(morpholine-4-carbonyl)phenyl]-5-nitrobenzamide
CID 60596512
methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 3938037
methyl N-[2-(morpholine-4-carbonyl)phenyl]carbamate
CID 740590
2-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-5-nitrobenzamide
CID 4676090
N-[2-[(4-chlorobenzoyl)amino]phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55881315
furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 34470441
N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55454886
N-[2-(azepane-1-carbonyl)phenyl]-3,4,5-trimethoxybenzamide
CID 4937859
(4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 27669894
4-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 4933099
3,4,5-trimethoxy-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 3163319

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide (CID 55546101) is 3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide is COc1cc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide?
The InChIKey is WXRIERQULLLLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O8/c1-29-16-12-14(17(24(27)28)19(31-3)18(16)30-2)20(25)22-15-7-5-4-6-13(15)21(26)23-8-10-32-11-9-23/h4-7,12H,8-11H2,1-3H3,(H,22,25).
What are the key properties of 3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide?
3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide has a molecular weight of 445.43 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 55546101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).