3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide

C17H19N3O4 — CID 9278890

IUPAC3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCOCc1cccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4/c1-24-12-13-5-4-6-14(11-13)17(21)19-10-9-18-15-7-2-3-8-16(15)20(22)23/h2-8,11,18H,9-10,12H2,1H3,(H,19,21)
InChIKeyQHIYFDGQAHOKSV-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.58
Rot. Bonds8

About 3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide

3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide (PubChem CID 9278890) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide
PubChem CID9278890
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCOCc1cccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4/c1-24-12-13-5-4-6-14(11-13)17(21)19-10-9-18-15-7-2-3-8-16(15)20(22)23/h2-8,11,18H,9-10,12H2,1H3,(H,19,21)
InChIKeyQHIYFDGQAHOKSV-UHFFFAOYSA-N
XLogP2.58
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-(methoxymethyl)-N-[(2-nitrophenyl)methyl]benzamide
CID 87004965
3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278108
3-methoxy-N-[2-[2-(2-nitroanilino)ethylamino]-2-oxoethyl]benzamide
CID 9278422
3-(methanesulfonamido)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275762
N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide
CID 9278940
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
N-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111633128
3-(methoxymethyl)-N-propylbenzamide
CID 60667721
3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide
CID 41275702

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide?
The IUPAC name of 3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide (CID 9278890) is 3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide is COCc1cccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide?
The InChIKey is QHIYFDGQAHOKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-24-12-13-5-4-6-14(11-13)17(21)19-10-9-18-15-7-2-3-8-16(15)20(22)23/h2-8,11,18H,9-10,12H2,1H3,(H,19,21).
What are the key properties of 3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide?
3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide has a molecular weight of 329.36 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 9278890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).