N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide

C16H15N3O5 — CID 32636593

IUPACN-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(N)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O5/c1-24-14-6-5-12(8-13(14)19(22)23)16(21)18-9-10-3-2-4-11(7-10)15(17)20/h2-8H,9H2,1H3,(H2,17,20)(H,18,21)
InChIKeyJKWXFICHIUIBDP-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.63
Rot. Bonds6

About N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide

N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide (PubChem CID 32636593) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
PubChem CID32636593
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC NameN-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(N)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O5/c1-24-14-6-5-12(8-13(14)19(22)23)16(21)18-9-10-3-2-4-11(7-10)15(17)20/h2-8H,9H2,1H3,(H2,17,20)(H,18,21)
InChIKeyJKWXFICHIUIBDP-UHFFFAOYSA-N
XLogP1.63
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
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

4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
3-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 82545918
N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 27838571
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9495712
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide
CID 9112726
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-methoxy-3-nitrobenzamide
CID 7603394
4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42031359
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 9290462
3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 108745366

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide (CID 32636593) is N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCc2cccc(C(N)=O)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is JKWXFICHIUIBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-24-14-6-5-12(8-13(14)19(22)23)16(21)18-9-10-3-2-4-11(7-10)15(17)20/h2-8H,9H2,1H3,(H2,17,20)(H,18,21).
What are the key properties of N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide?
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 329.31 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 32636593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).