2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide

C22H24N6O4 — CID 86906390

IUPAC2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCn1cnnc1CCNC(=O)c1ccccc1C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N6O4/c1-4-27-14-24-25-20(27)11-12-23-22(30)17-8-6-5-7-16(17)21(29)15-9-10-18(26(2)3)19(13-15)28(31)32/h5-10,13-14H,4,11-12H2,1-3H3,(H,23,30)
InChIKeyZWQWKBNUHZZFPQ-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.48
Rot. Bonds9

About 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide

2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 86906390) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID86906390
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCn1cnnc1CCNC(=O)c1ccccc1C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N6O4/c1-4-27-14-24-25-20(27)11-12-23-22(30)17-8-6-5-7-16(17)21(29)15-9-10-18(26(2)3)19(13-15)28(31)32/h5-10,13-14H,4,11-12H2,1-3H3,(H,23,30)
InChIKeyZWQWKBNUHZZFPQ-UHFFFAOYSA-N
XLogP2.48
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(ethylamino)ethyl]benzamide
CID 119505274
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-(3-methylbutan-2-yl)benzamide
CID 55546853
2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
CID 3391041
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
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide
CID 32581309
N-(dicyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 55547192
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(5-fluoro-2-methylphenyl)benzamide
CID 52561481

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 86906390) is 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide is CCn1cnnc1CCNC(=O)c1ccccc1C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is ZWQWKBNUHZZFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-4-27-14-24-25-20(27)11-12-23-22(30)17-8-6-5-7-16(17)21(29)15-9-10-18(26(2)3)19(13-15)28(31)32/h5-10,13-14H,4,11-12H2,1-3H3,(H,23,30).
What are the key properties of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide?
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 436.47 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 86906390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).