2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide

C25H21N3O4 — CID 55546508

IUPAC2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide
SMILESCN(C)c1ccc(C(=O)c2ccccc2C(=O)NCC#Cc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H21N3O4/c1-27(2)22-15-14-19(17-23(22)28(31)32)24(29)20-12-6-7-13-21(20)25(30)26-16-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-15,17H,16H2,1-2H3,(H,26,30)
InChIKeyNARFDMKPLWMBIL-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.67
Rot. Bonds6

About 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide

2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide (PubChem CID 55546508) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide
PubChem CID55546508
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide
SMILESCN(C)c1ccc(C(=O)c2ccccc2C(=O)NCC#Cc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H21N3O4/c1-27(2)22-15-14-19(17-23(22)28(31)32)24(29)20-12-6-7-13-21(20)25(30)26-16-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-15,17H,16H2,1-2H3,(H,26,30)
InChIKeyNARFDMKPLWMBIL-UHFFFAOYSA-N
XLogP3.67
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 34832562
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(ethylamino)ethyl]benzamide
CID 119505274
2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
CID 3391041
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide
CID 55546853
N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 119495478
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide
CID 32581309
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 55596255
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide
CID 55689206
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]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 86906390
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]benzamide
CID 55869932

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide?
The IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide (CID 55546508) is 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide.
What is the SMILES notation for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide?
The canonical SMILES for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide is CN(C)c1ccc(C(=O)c2ccccc2C(=O)NCC#Cc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide?
The InChIKey is NARFDMKPLWMBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-27(2)22-15-14-19(17-23(22)28(31)32)24(29)20-12-6-7-13-21(20)25(30)26-16-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-15,17H,16H2,1-2H3,(H,26,30).
What are the key properties of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide?
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide has a molecular weight of 427.46 g/mol, XLogP of 3.67, 6 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-phenylprop-2-ynyl)benzamide is sourced from PubChem (CID 55546508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).