N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide

C14H21N3O4 — CID 82989535

IUPACN-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(OCCCNC(C)C)c1
InChIInChI=1S/C14H21N3O4/c1-10(2)16-7-4-8-21-13-9-11(14(18)15-3)5-6-12(13)17(19)20/h5-6,9-10,16H,4,7-8H2,1-3H3,(H,15,18)
InChIKeyWZIYPHPHNXMYLM-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.72
Rot. Bonds8

About N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide

N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide (PubChem CID 82989535) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide.

Molecular Properties

Compound NameN-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
PubChem CID82989535
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(OCCCNC(C)C)c1
InChIInChI=1S/C14H21N3O4/c1-10(2)16-7-4-8-21-13-9-11(14(18)15-3)5-6-12(13)17(19)20/h5-6,9-10,16H,4,7-8H2,1-3H3,(H,15,18)
InChIKeyWZIYPHPHNXMYLM-UHFFFAOYSA-N
XLogP1.72
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.72
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

4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
CID 82988528
3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015946
3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 63676680
3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide
CID 82989302
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 43381859
3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
CID 106128772
N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
CID 62116061
N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 81106175
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823
N-methyl-4-nitro-3-(oxolan-3-yloxy)benzamide
CID 59360027
4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide
CID 103990481

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide?
The IUPAC name of N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide (CID 82989535) is N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide.
What is the SMILES notation for N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide?
The canonical SMILES for N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide is CNC(=O)c1ccc([N+](=O)[O-])c(OCCCNC(C)C)c1.
What is the InChIKey of N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide?
The InChIKey is WZIYPHPHNXMYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10(2)16-7-4-8-21-13-9-11(14(18)15-3)5-6-12(13)17(19)20/h5-6,9-10,16H,4,7-8H2,1-3H3,(H,15,18).
What are the key properties of N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide?
N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide has a molecular weight of 295.34 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide is sourced from PubChem (CID 82989535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).