N-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide

C21H17N3O5 — CID 1041284

IUPACN-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide
SMILESO=C(NC(NC(=O)c1ccccc1)c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H17N3O5/c25-18-12-11-16(13-17(18)24(28)29)19(22-20(26)14-7-3-1-4-8-14)23-21(27)15-9-5-2-6-10-15/h1-13,19,25H,(H,22,26)(H,23,27)
InChIKeyNAMHHWCHCNKPKX-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.16
Rot. Bonds6

About N-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide

N-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide (PubChem CID 1041284) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is N-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide
PubChem CID1041284
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC NameN-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide
SMILESO=C(NC(NC(=O)c1ccccc1)c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H17N3O5/c25-18-12-11-16(13-17(18)24(28)29)19(22-20(26)14-7-3-1-4-8-14)23-21(27)15-9-5-2-6-10-15/h1-13,19,25H,(H,22,26)(H,23,27)
InChIKeyNAMHHWCHCNKPKX-UHFFFAOYSA-N
XLogP3.16
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide
CID 102561312
3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
CID 3606641
methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate
CID 171199968
arsoric acid;(4-hydroxy-3-nitrophenyl)-phenylmethanone
CID 160665617
N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 3290841
4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-naphthalen-2-ylethyl)benzamide
CID 16961056
2-nitro-4-phenylphenol
CID 13447
N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126167694
4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride
CID 171261156
4-[(1S)-1-amino-2-fluoroethyl]-2-nitrophenol
CID 130623751
N-[2-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135684451
N-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide
CID 75504897

Frequently Asked Questions

What is the IUPAC name of N-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide?
The IUPAC name of N-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide (CID 1041284) is N-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide.
What is the SMILES notation for N-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide?
The canonical SMILES for N-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide is O=C(NC(NC(=O)c1ccccc1)c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide?
The InChIKey is NAMHHWCHCNKPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c25-18-12-11-16(13-17(18)24(28)29)19(22-20(26)14-7-3-1-4-8-14)23-21(27)15-9-5-2-6-10-15/h1-13,19,25H,(H,22,26)(H,23,27).
What are the key properties of N-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide?
N-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide has a molecular weight of 391.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 1041284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).