2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide

C21H25N5O5 — CID 4966806

IUPAC2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N5O5/c1-24(15-21(28)23-18-4-2-3-5-19(18)26(29)30)14-20(27)22-16-6-8-17(9-7-16)25-10-12-31-13-11-25/h2-9H,10-15H2,1H3,(H,22,27)(H,23,28)
InChIKeyFUOXXASWOOXXOW-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.94
Rot. Bonds8

About 2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide

2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 4966806) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID4966806
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N5O5/c1-24(15-21(28)23-18-4-2-3-5-19(18)26(29)30)14-20(27)22-16-6-8-17(9-7-16)25-10-12-31-13-11-25/h2-9H,10-15H2,1H3,(H,22,27)(H,23,28)
InChIKeyFUOXXASWOOXXOW-UHFFFAOYSA-N
XLogP1.94
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1,4-Dimethyl-6-(4-morpholinyl)-7-nitro-1,4-dihydro-2,3-quinoxalinedione
CID 2992790
2-Morpholin-4-yl-N-(4-nitro-phenyl)-acetamide
CID 2837466
(2,4-Dinitrophenyl)[2-(4-morpholinyl)ethyl]amine
CID 2853539
2-morpholin-4-yl-N-(3-nitrophenyl)acetamide
CID 687269
N-(3-fluorophenyl)-2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetamide
CID 4966557
1-{4-[(2-Methoxyethyl)amino]-3-nitrophenyl}piperidine-2,6-dione
CID 15992452
N-[2-(morpholin-4-yl)-5-nitrophenyl]acetamide
CID 596194
Glycine, N-(o-nitrophenyl)-, ethyl ester
CID 21555
1-Piperidineacetanilide, 4'-nitro-
CID 217266
4-(4-Fluorophenyl)-N-(2-nitrophenyl)-1-piperazineacetamide
CID 4160800
2-[(4-fluoro-3-nitrophenyl)amino]-N-[4-(morpholin-4-yl)phenyl]acetamide
CID 9099810
N-(4-morpholinophenyl)-2,4-dinitroaniline
CID 2851974

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 4966806) is 2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is FUOXXASWOOXXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-24(15-21(28)23-18-4-2-3-5-19(18)26(29)30)14-20(27)22-16-6-8-17(9-7-16)25-10-12-31-13-11-25/h2-9H,10-15H2,1H3,(H,22,27)(H,23,28).
What are the key properties of 2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 427.46 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 4966806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).