4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide

C13H19N3O5 — CID 103990481

IUPAC4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCCCOCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O5/c1-14-13(18)10-3-4-11(12(9-10)16(19)20)15-5-2-7-21-8-6-17/h3-4,9,15,17H,2,5-8H2,1H3,(H,14,18)
InChIKeyVBIOLVKZNYKRAR-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.77
Rot. Bonds9

About 4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide

4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide (PubChem CID 103990481) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide
PubChem CID103990481
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCCCOCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O5/c1-14-13(18)10-3-4-11(12(9-10)16(19)20)15-5-2-7-21-8-6-17/h3-4,9,15,17H,2,5-8H2,1H3,(H,14,18)
InChIKeyVBIOLVKZNYKRAR-UHFFFAOYSA-N
XLogP0.77
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide
CID 82992838
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide
CID 47446312
4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide
CID 26448987
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide (CID 103990481) is 4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NCCCOCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide?
The InChIKey is VBIOLVKZNYKRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-14-13(18)10-3-4-11(12(9-10)16(19)20)15-5-2-7-21-8-6-17/h3-4,9,15,17H,2,5-8H2,1H3,(H,14,18).
What are the key properties of 4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide?
4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide has a molecular weight of 297.31 g/mol, XLogP of 0.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 103990481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).