4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide

C22H19ClN4O4 — CID 60582964

IUPAC4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide
SMILESCC(Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19ClN4O4/c1-14(21(28)25-19-10-12-20(13-11-19)27(30)31)24-17-6-8-18(9-7-17)26-22(29)15-2-4-16(23)5-3-15/h2-14,24H,1H3,(H,25,28)(H,26,29)
InChIKeyBEXZAIWZMZUXIS-UHFFFAOYSA-N
MW438.87 g/mol
LogP4.94
Rot. Bonds7

About 4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide

4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide (PubChem CID 60582964) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is 4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide
PubChem CID60582964
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide
SMILESCC(Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19ClN4O4/c1-14(21(28)25-19-10-12-20(13-11-19)27(30)31)24-17-6-8-18(9-7-17)26-22(29)15-2-4-16(23)5-3-15/h2-14,24H,1H3,(H,25,28)(H,26,29)
InChIKeyBEXZAIWZMZUXIS-UHFFFAOYSA-N
XLogP4.94
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-methyl-N-[4-[[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]propanamide
CID 32737357
2-(4-fluoroanilino)-N-(4-nitrophenyl)propanamide
CID 47005812
(2S)-N-(4-acetylphenyl)-2-(4-chloroanilino)propanamide
CID 8019529
(2R)-N-(4-acetylphenyl)-2-(4-chloroanilino)propanamide
CID 8019533
N-[(4-chlorophenyl)carbamoyl]-4-nitrobenzamide
CID 71412019
4-chloro-N-[4-[[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]amino]phenyl]benzamide
CID 47485721
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23099046
4-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096034
N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide
CID 5109198
N,N-dimethyl-4-[(4-nitrobenzoyl)amino]benzamide
CID 4824063
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide (CID 60582964) is 4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide is CC(Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide?
The InChIKey is BEXZAIWZMZUXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-14(21(28)25-19-10-12-20(13-11-19)27(30)31)24-17-6-8-18(9-7-17)26-22(29)15-2-4-16(23)5-3-15/h2-14,24H,1H3,(H,25,28)(H,26,29).
What are the key properties of 4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide?
4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide has a molecular weight of 438.87 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 60582964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).