N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide

C19H20N4O6 — CID 4047461

IUPACN-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
SMILESCC(C)(CNC(=O)c1ccc([N+](=O)[O-])cc1)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O6/c1-19(2,11-20-17(24)13-3-7-15(8-4-13)22(26)27)12-21-18(25)14-5-9-16(10-6-14)23(28)29/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyJMQKBXWYNHMIED-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.69
Rot. Bonds8

About N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide

N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide (PubChem CID 4047461) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
PubChem CID4047461
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC NameN-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
SMILESCC(C)(CNC(=O)c1ccc([N+](=O)[O-])cc1)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O6/c1-19(2,11-20-17(24)13-3-7-15(8-4-13)22(26)27)12-21-18(25)14-5-9-16(10-6-14)23(28)29/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyJMQKBXWYNHMIED-UHFFFAOYSA-N
XLogP2.69
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
CID 113294902
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
CID 81370083
N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide
CID 65112701
N-[2-(furan-2-yl)-2-hydroxypropyl]-4-nitrobenzamide
CID 111482013
N'-(2,2-dimethylpropanoyl)-4-nitrobenzohydrazide
CID 4927498
tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium
CID 9089828
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
N-(4-chloro-2-methyl-3-oxobutan-2-yl)-4-nitrobenzamide
CID 11822191
N-[2-(ethylamino)-2-oxoethyl]-4-nitrobenzamide
CID 9224321
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
4-nitrobenzohydrazide;hydrochloride
CID 172718286
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide?
The IUPAC name of N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide (CID 4047461) is N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide?
The canonical SMILES for N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide is CC(C)(CNC(=O)c1ccc([N+](=O)[O-])cc1)CNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide?
The InChIKey is JMQKBXWYNHMIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-19(2,11-20-17(24)13-3-7-15(8-4-13)22(26)27)12-21-18(25)14-5-9-16(10-6-14)23(28)29/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide?
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide has a molecular weight of 400.39 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide is sourced from PubChem (CID 4047461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).