3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide

C13H19N3O4 — CID 104783349

IUPAC3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide
SMILESCNCCCN(C)C(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H19N3O4/c1-14-7-4-8-15(2)13(17)10-5-6-11(16(18)19)12(9-10)20-3/h5-6,9,14H,4,7-8H2,1-3H3
InChIKeyAIORIXPZQLDJQD-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.28
Rot. Bonds7

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

3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide (PubChem CID 104783349) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide
PubChem CID104783349
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide
SMILESCNCCCN(C)C(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H19N3O4/c1-14-7-4-8-15(2)13(17)10-5-6-11(16(18)19)12(9-10)20-3/h5-6,9,14H,4,7-8H2,1-3H3
InChIKeyAIORIXPZQLDJQD-UHFFFAOYSA-N
XLogP1.28
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
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-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid
CID 83767980
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 113452700
N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide
CID 115621030
4-bromo-3-methoxy-N-methyl-N-[2-(methylamino)ethyl]benzamide
CID 67216049
N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
CID 104783553
3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide
CID 82781655
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide
CID 103800936
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
3-(ethylamino)-N-(2-methoxyethyl)-N-methyl-4-nitrobenzamide
CID 62680516
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide?
The IUPAC name of 3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide (CID 104783349) is 3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide.
What is the SMILES notation for 3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide?
The canonical SMILES for 3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide is CNCCCN(C)C(=O)c1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide?
The InChIKey is AIORIXPZQLDJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-14-7-4-8-15(2)13(17)10-5-6-11(16(18)19)12(9-10)20-3/h5-6,9,14H,4,7-8H2,1-3H3.
What are the key properties of 3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide?
3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide has a molecular weight of 281.31 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide is sourced from PubChem (CID 104783349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).