N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide

C21H21N5O6 — CID 100632929

IUPACN-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)cc1N1C(=O)CNC1=O
InChIInChI=1S/C21H21N5O6/c1-13-5-6-14(11-17(13)25-18(27)12-22-21(25)29)23-20(28)15-3-2-4-16(26(30)31)19(15)24-7-9-32-10-8-24/h2-6,11H,7-10,12H2,1H3,(H,22,29)(H,23,28)
InChIKeyBFGHANKSDCOJON-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.05
Rot. Bonds5

About N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide

N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide (PubChem CID 100632929) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide
PubChem CID100632929
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC NameN-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)cc1N1C(=O)CNC1=O
InChIInChI=1S/C21H21N5O6/c1-13-5-6-14(11-17(13)25-18(27)12-22-21(25)29)23-20(28)15-3-2-4-16(26(30)31)19(15)24-7-9-32-10-8-24/h2-6,11H,7-10,12H2,1H3,(H,22,29)(H,23,28)
InChIKeyBFGHANKSDCOJON-UHFFFAOYSA-N
XLogP2.05
TPSA134.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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

2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
CID 120538235
N-(2,3-dihydro-1-benzofuran-5-yl)-2-morpholin-4-yl-3-nitrobenzamide
CID 75445339
cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120676325
cis-(1R,3S)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678484
2-chloro-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127061
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid
CID 120523884
N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-2-nitrobenzamide
CID 3266363
2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 86782454
N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3299574
N-[3-[(2-chlorobenzoyl)amino]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117691
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide (CID 100632929) is N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide is Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)cc1N1C(=O)CNC1=O.
What is the InChIKey of N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is BFGHANKSDCOJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-13-5-6-14(11-17(13)25-18(27)12-22-21(25)29)23-20(28)15-3-2-4-16(26(30)31)19(15)24-7-9-32-10-8-24/h2-6,11H,7-10,12H2,1H3,(H,22,29)(H,23,28).
What are the key properties of N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide?
N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 439.43 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 100632929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).