2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide

C23H21N3O5 — CID 32581309

IUPAC2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide
SMILESCN(C)c1ccc(C(=O)c2ccccc2C(=O)NOCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O5/c1-25(2)20-13-12-17(14-21(20)26(29)30)22(27)18-10-6-7-11-19(18)23(28)24-31-15-16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,24,28)
InChIKeyIXJQQIQAXPAIPA-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.75
Rot. Bonds8

About 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide

2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide (PubChem CID 32581309) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide
PubChem CID32581309
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide
SMILESCN(C)c1ccc(C(=O)c2ccccc2C(=O)NOCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O5/c1-25(2)20-13-12-17(14-21(20)26(29)30)22(27)18-10-6-7-11-19(18)23(28)24-31-15-16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,24,28)
InChIKeyIXJQQIQAXPAIPA-UHFFFAOYSA-N
XLogP3.75
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
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

2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
CID 3391041
N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 120506662
N-(cyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 34832562
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide
CID 55546853
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-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 119495478
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-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]benzamide
CID 55869932
N-(dicyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 55547192

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide?
The IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide (CID 32581309) is 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide.
What is the SMILES notation for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide?
The canonical SMILES for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide is CN(C)c1ccc(C(=O)c2ccccc2C(=O)NOCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide?
The InChIKey is IXJQQIQAXPAIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-25(2)20-13-12-17(14-21(20)26(29)30)22(27)18-10-6-7-11-19(18)23(28)24-31-15-16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,24,28).
What are the key properties of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide?
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide has a molecular weight of 419.44 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide is sourced from PubChem (CID 32581309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).