4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide

C21H24N4O4 — CID 26713720

IUPAC4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C21H24N4O4/c1-12-8-13(2)20(14(3)9-12)24-19(26)11-22-21(27)15-4-7-17(23-16-5-6-16)18(10-15)25(28)29/h4,7-10,16,23H,5-6,11H2,1-3H3,(H,22,27)(H,24,26)
InChIKeyQKEQRJKMGKMQKJ-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.46
Rot. Bonds7

About 4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide

4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide (PubChem CID 26713720) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
PubChem CID26713720
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C21H24N4O4/c1-12-8-13(2)20(14(3)9-12)24-19(26)11-22-21(27)15-4-7-17(23-16-5-6-16)18(10-15)25(28)29/h4,7-10,16,23H,5-6,11H2,1-3H3,(H,22,27)(H,24,26)
InChIKeyQKEQRJKMGKMQKJ-UHFFFAOYSA-N
XLogP3.46
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.46
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

4-(methylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 27782813
4-(cyclopropylamino)-N'-[2-(2,4-dimethylanilino)acetyl]-3-nitrobenzohydrazide
CID 9432237
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 119995566
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143
4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
CID 9147384
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51332433
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
4-(cyclopropylamino)-N-[(1-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111485738
4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide
CID 33262710

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide?
The IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide (CID 26713720) is 4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide.
What is the SMILES notation for 4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide?
The canonical SMILES for 4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide is Cc1cc(C)c(NC(=O)CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide?
The InChIKey is QKEQRJKMGKMQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-12-8-13(2)20(14(3)9-12)24-19(26)11-22-21(27)15-4-7-17(23-16-5-6-16)18(10-15)25(28)29/h4,7-10,16,23H,5-6,11H2,1-3H3,(H,22,27)(H,24,26).
What are the key properties of 4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide?
4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide has a molecular weight of 396.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide is sourced from PubChem (CID 26713720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).