2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

C21H24ClN5O5 — CID 4965792

IUPAC2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24ClN5O5/c1-25(14-21(29)24-18-7-2-15(22)12-19(18)27(30)31)13-20(28)23-16-3-5-17(6-4-16)26-8-10-32-11-9-26/h2-7,12H,8-11,13-14H2,1H3,(H,23,28)(H,24,29)
InChIKeyMQNUUTHVADAYJF-UHFFFAOYSA-N
MW461.91 g/mol
LogP2.59
Rot. Bonds8

About 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 4965792) has the molecular formula C21H24ClN5O5 and a molecular weight of 461.91 g/mol. Its IUPAC name is 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID4965792
Molecular FormulaC21H24ClN5O5
Molecular Weight461.91 g/mol
Exact Mass461.15
IUPAC Name2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24ClN5O5/c1-25(14-21(29)24-18-7-2-15(22)12-19(18)27(30)31)13-20(28)23-16-3-5-17(6-4-16)26-8-10-32-11-9-26/h2-7,12H,8-11,13-14H2,1H3,(H,23,28)(H,24,29)
InChIKeyMQNUUTHVADAYJF-UHFFFAOYSA-N
XLogP2.59
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 52.59
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

Disperse Red 354
CID 73749
N-(5-chloro-2-morpholin-4-ylphenyl)-2-(2-oxoquinoxalin-1-yl)acetamide
CID 9154082
(5-Chloro-2-nitrophenyl)(3-morpholin-4-ylpropyl)amine
CID 4562974
2-[4-(4-Chloro-2-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 2867573
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)acetamide
CID 4967368
2-[4-(2-Chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 2867387
N-(4-chloro-2-nitrophenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 4879395
Acetamide, N-(5-(bis(2-hydroxyethyl)amino)-2-(2-(2-chloro-4-nitrophenyl)diazenyl)phenyl)-
CID 112822
Acetamide, N-[5-[[2-(acetyloxy)ethyl](2-cyanoethyl)amino]-2-[2-(2-chloro-4-nitrophenyl)diazenyl]phenyl]-
CID 119963
2-(4-methylpiperazin-1-yl)-N-(5-morpholin-4-yl-2-nitrophenyl)acetamide
CID 2866811
2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4966806
2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 4968380

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 4965792) is 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is MQNUUTHVADAYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O5/c1-25(14-21(29)24-18-7-2-15(22)12-19(18)27(30)31)13-20(28)23-16-3-5-17(6-4-16)26-8-10-32-11-9-26/h2-7,12H,8-11,13-14H2,1H3,(H,23,28)(H,24,29).
What are the key properties of 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 461.91 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 4965792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).