2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide

C21H25N3O4 — CID 55546853

IUPAC2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide
SMILESCC(C)C(C)NC(=O)c1ccccc1C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O4/c1-13(2)14(3)22-21(26)17-9-7-6-8-16(17)20(25)15-10-11-18(23(4)5)19(12-15)24(27)28/h6-14H,1-5H3,(H,22,26)
InChIKeyZHYKYLAAJFXKES-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.67
Rot. Bonds7

About 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide

2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide (PubChem CID 55546853) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide
PubChem CID55546853
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide
SMILESCC(C)C(C)NC(=O)c1ccccc1C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O4/c1-13(2)14(3)22-21(26)17-9-7-6-8-16(17)20(25)15-10-11-18(23(4)5)19(12-15)24(27)28/h6-14H,1-5H3,(H,22,26)
InChIKeyZHYKYLAAJFXKES-UHFFFAOYSA-N
XLogP3.67
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
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

N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 120506662
N-(dicyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 55547192
2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
CID 3391041
N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 119495478
N-(cyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 34832562
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide
CID 55546508
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(ethylamino)ethyl]benzamide
CID 119505274
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide
CID 32581309
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(5-fluoro-2-methylphenyl)benzamide
CID 52561481
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]benzamide
CID 55869932
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 55596255
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide
CID 55689206

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide?
The IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide (CID 55546853) is 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide.
What is the SMILES notation for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide?
The canonical SMILES for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide is CC(C)C(C)NC(=O)c1ccccc1C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide?
The InChIKey is ZHYKYLAAJFXKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13(2)14(3)22-21(26)17-9-7-6-8-16(17)20(25)15-10-11-18(23(4)5)19(12-15)24(27)28/h6-14H,1-5H3,(H,22,26).
What are the key properties of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide?
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide has a molecular weight of 383.45 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide is sourced from PubChem (CID 55546853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).